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/M9-87615b7a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/M9-87615b7a/inputs/seq.fa: 1 curr_seq: _UCGUAUGGCACGGGGUUGGUGUUGGGUUGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCGUAUGGCACGGGGUUGGUGUUGGGUUGG 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/M9-87615b7a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/M9-87615b7a/inputs/seq.fa: 1 curr_seq: _UCGUAUGGCACGGGGUUGGUGUUGGGUUGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCGUAUGGCACGGGGUUGGUGUUGGGUUGG 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/M9-87615b7a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/M9-87615b7a/inputs/seq.fa: 1 curr_seq: _UCGUAUGGCACGGGGUUGGUGUUGGGUUGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCGUAUGGCACGGGGUUGGUGUUGGGUUGG 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/M9-87615b7a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/M9-87615b7a/inputs/seq.fa: 1 curr_seq: _UCGUAUGGCACGGGGUUGGUGUUGGGUUGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCGUAUGGCACGGGGUUGGUGUUGGGUUGG 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/M9-87615b7a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/M9-87615b7a/inputs/seq.fa: 1 curr_seq: _UCGUAUGGCACGGGGUUGGUGUUGGGUUGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCGUAUGGCACGGGGUUGGUGUUGGGUUGG 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/M9-87615b7a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/M9-87615b7a/inputs/seq.fa: 1 curr_seq: _UCGUAUGGCACGGGGUUGGUGUUGGGUUGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCGUAUGGCACGGGGUUGGUGUUGGGUUGG 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/M9-87615b7a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/M9-87615b7a/inputs/seq.fa: 1 curr_seq: _UCGUAUGGCACGGGGUUGGUGUUGGGUUGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCGUAUGGCACGGGGUUGGUGUUGGGUUGG 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/M9-87615b7a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/M9-87615b7a/inputs/seq.fa: 1 curr_seq: _UCGUAUGGCACGGGGUUGGUGUUGGGUUGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCGUAUGGCACGGGGUUGGUGUUGGGUUGG 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/M9-87615b7a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/M9-87615b7a/inputs/seq.fa: 1 curr_seq: _UCGUAUGGCACGGGGUUGGUGUUGGGUUGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCGUAUGGCACGGGGUUGGUGUUGGGUUGG 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/M9-87615b7a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/M9-87615b7a/inputs/seq.fa: 1 curr_seq: _UCGUAUGGCACGGGGUUGGUGUUGGGUUGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCGUAUGGCACGGGGUUGGUGUUGGGUUGG 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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: -114.335173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.335173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.335173 (E_RNA) where: Base-Base interactions energy: -2.921 where: short stacking energy: -2.921 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -114.335173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.335173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.335173 (E_RNA) where: Base-Base interactions energy: -2.921 where: short stacking energy: -2.921 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 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: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -114.335173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.335173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.335173 (E_RNA) where: Base-Base interactions energy: -2.921 where: short stacking energy: -2.921 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -114.335173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.335173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.335173 (E_RNA) where: Base-Base interactions energy: -2.921 where: short stacking energy: -2.921 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -114.335173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.335173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.335173 (E_RNA) where: Base-Base interactions energy: -2.921 where: short stacking energy: -2.921 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 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: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -114.335173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.335173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.335173 (E_RNA) where: Base-Base interactions energy: -2.921 where: short stacking energy: -2.921 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -114.335173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.335173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.335173 (E_RNA) where: Base-Base interactions energy: -2.921 where: short stacking energy: -2.921 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 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: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -114.335173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.335173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.335173 (E_RNA) where: Base-Base interactions energy: -2.921 where: short stacking energy: -2.921 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -114.335173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.335173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.335173 (E_RNA) where: Base-Base interactions energy: -2.921 where: short stacking energy: -2.921 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -114.335173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.335173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.335173 (E_RNA) where: Base-Base interactions energy: -2.921 where: short stacking energy: -2.921 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -190.539322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.539322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.539322 (E_RNA) where: Base-Base interactions energy: -93.399 where: short stacking energy: -80.964 Base-Backbone interact. energy: -0.089 local terms energy: -97.050786 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -21.713 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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -173.347899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.347899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.347899 (E_RNA) where: Base-Base interactions energy: -87.284 where: short stacking energy: -87.284 Base-Backbone interact. energy: -0.079 local terms energy: -85.984418 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -13.569 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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -171.790802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.790802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.790802 (E_RNA) where: Base-Base interactions energy: -81.228 where: short stacking energy: -81.228 Base-Backbone interact. energy: -0.083 local terms energy: -90.479661 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -8.078 tors. eta vs tors. theta energy: -19.833 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: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -161.166814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.166814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.166814 (E_RNA) where: Base-Base interactions energy: -71.779 where: short stacking energy: -68.464 Base-Backbone interact. energy: -0.103 local terms energy: -89.285019 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -12.033 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -153.145964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.145964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.145964 (E_RNA) where: Base-Base interactions energy: -70.408 where: short stacking energy: -57.345 Base-Backbone interact. energy: -0.113 local terms energy: -82.624620 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -8.757 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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -145.319310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.319310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.319310 (E_RNA) where: Base-Base interactions energy: -69.375 where: short stacking energy: -69.375 Base-Backbone interact. energy: -0.004 local terms energy: -75.940358 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -14.246 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -16.936 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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -133.435827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.435827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.435827 (E_RNA) where: Base-Base interactions energy: -52.322 where: short stacking energy: -52.322 Base-Backbone interact. energy: -0.171 local terms energy: -80.943570 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -6.952 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: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -126.297959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.297959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.297959 (E_RNA) where: Base-Base interactions energy: -50.324 where: short stacking energy: -48.412 Base-Backbone interact. energy: -0.335 local terms energy: -75.639724 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -10.090 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -7.402 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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -113.720969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.720969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.720969 (E_RNA) where: Base-Base interactions energy: -2.921 where: short stacking energy: -2.921 Base-Backbone interact. energy: -0.000 local terms energy: -110.799586 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -7.477 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: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -113.720969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.720969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.720969 (E_RNA) where: Base-Base interactions energy: -2.921 where: short stacking energy: -2.921 Base-Backbone interact. energy: -0.000 local terms energy: -110.799586 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -7.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -216.700147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.700147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.700147 (E_RNA) where: Base-Base interactions energy: -107.387 where: short stacking energy: -98.541 Base-Backbone interact. energy: 0.494 local terms energy: -109.807414 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -24.494 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: 3 Temperature: 0.950000 Total energy: -201.299014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.299014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.299014 (E_RNA) where: Base-Base interactions energy: -103.908 where: short stacking energy: -72.141 Base-Backbone interact. energy: -1.040 local terms energy: -96.350986 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -16.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -174.632588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.632588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.632588 (E_RNA) where: Base-Base interactions energy: -83.074 where: short stacking energy: -75.558 Base-Backbone interact. energy: -0.341 local terms energy: -91.216687 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -16.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -213.540237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.540237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.540237 (E_RNA) where: Base-Base interactions energy: -130.957 where: short stacking energy: -77.724 Base-Backbone interact. energy: -1.258 local terms energy: -81.324820 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -4.259 tors. eta vs tors. theta energy: -18.910 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: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -194.839118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.839118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.839118 (E_RNA) where: Base-Base interactions energy: -105.667 where: short stacking energy: -67.598 Base-Backbone interact. energy: -1.425 local terms energy: -87.747395 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -18.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -179.912261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.912261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.912261 (E_RNA) where: Base-Base interactions energy: -93.591 where: short stacking energy: -54.733 Base-Backbone interact. energy: -0.496 local terms energy: -85.825121 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -10.093 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: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -127.089298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.089298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.089298 (E_RNA) where: Base-Base interactions energy: -57.248 where: short stacking energy: -43.428 Base-Backbone interact. energy: -0.101 local terms energy: -69.740500 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -3.972 tors. eta vs tors. theta energy: -2.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -136.836882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.836882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.836882 (E_RNA) where: Base-Base interactions energy: -59.004 where: short stacking energy: -53.708 Base-Backbone interact. energy: -0.321 local terms energy: -77.512427 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -18.978 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -12.670 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: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -110.414565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.414565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.414565 (E_RNA) where: Base-Base interactions energy: -43.846 where: short stacking energy: -37.295 Base-Backbone interact. energy: 1.525 local terms energy: -68.093748 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -16.491 flat angles P-C4'-P energy: -9.722 tors. eta vs tors. theta energy: -10.562 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -113.309929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.309929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.309929 (E_RNA) where: Base-Base interactions energy: -49.979 where: short stacking energy: -42.887 Base-Backbone interact. energy: -0.182 local terms energy: -63.148033 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -14.744 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -6.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -189.388002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.388002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.388002 (E_RNA) where: Base-Base interactions energy: -99.282 where: short stacking energy: -70.943 Base-Backbone interact. energy: -0.259 local terms energy: -89.847423 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -15.986 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: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -205.557873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.557873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.557873 (E_RNA) where: Base-Base interactions energy: -100.152 where: short stacking energy: -79.554 Base-Backbone interact. energy: -0.479 local terms energy: -104.927569 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -19.728 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -22.827 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: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -248.948535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.948535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.948535 (E_RNA) where: Base-Base interactions energy: -148.436 where: short stacking energy: -101.673 Base-Backbone interact. energy: -0.320 local terms energy: -100.191826 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -26.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -161.803367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.803367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.803367 (E_RNA) where: Base-Base interactions energy: -72.397 where: short stacking energy: -71.749 Base-Backbone interact. energy: -0.026 local terms energy: -89.380573 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -19.320 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -18.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -238.408901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.408901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.408901 (E_RNA) where: Base-Base interactions energy: -143.491 where: short stacking energy: -77.593 Base-Backbone interact. energy: -0.183 local terms energy: -94.735302 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -18.166 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -21.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -157.805954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.805954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.805954 (E_RNA) where: Base-Base interactions energy: -90.470 where: short stacking energy: -61.955 Base-Backbone interact. energy: -0.070 local terms energy: -67.265557 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -14.521 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -6.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -128.959319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.959319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.959319 (E_RNA) where: Base-Base interactions energy: -66.686 where: short stacking energy: -46.560 Base-Backbone interact. energy: -0.487 local terms energy: -61.786373 where: bonds (distance) C4'-P energy: -12.287 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -17.257 flat angles P-C4'-P energy: -8.523 tors. eta vs tors. theta energy: -5.946 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: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -105.263550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.263550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.263550 (E_RNA) where: Base-Base interactions energy: -38.642 where: short stacking energy: -38.642 Base-Backbone interact. energy: 0.235 local terms energy: -66.856304 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -1.840 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: 4 Temperature: 1.300000 Total energy: -134.421967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.421967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.421967 (E_RNA) where: Base-Base interactions energy: -64.407 where: short stacking energy: -44.934 Base-Backbone interact. energy: 2.044 local terms energy: -72.058926 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -3.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -104.719742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.719742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.719742 (E_RNA) where: Base-Base interactions energy: -36.645 where: short stacking energy: -36.311 Base-Backbone interact. energy: -0.096 local terms energy: -67.978604 where: bonds (distance) C4'-P energy: -10.915 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -4.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -209.786100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.786100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.786100 (E_RNA) where: Base-Base interactions energy: -104.464 where: short stacking energy: -80.857 Base-Backbone interact. energy: -0.784 local terms energy: -104.538095 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -18.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -237.171510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.171510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.171510 (E_RNA) where: Base-Base interactions energy: -134.724 where: short stacking energy: -88.940 Base-Backbone interact. energy: -0.723 local terms energy: -101.724839 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -18.897 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: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -188.569719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.569719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.569719 (E_RNA) where: Base-Base interactions energy: -111.846 where: short stacking energy: -60.906 Base-Backbone interact. energy: -0.130 local terms energy: -76.593730 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -14.702 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: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -242.809276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.809276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.809276 (E_RNA) where: Base-Base interactions energy: -155.284 where: short stacking energy: -87.489 Base-Backbone interact. energy: -0.292 local terms energy: -87.233397 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -23.275 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: 5 Temperature: 1.100000 Total energy: -143.983294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.983294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.983294 (E_RNA) where: Base-Base interactions energy: -63.509 where: short stacking energy: -61.067 Base-Backbone interact. energy: -1.788 local terms energy: -78.687077 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -7.073 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: 6, replica: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -173.836165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.836165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.836165 (E_RNA) where: Base-Base interactions energy: -91.031 where: short stacking energy: -68.212 Base-Backbone interact. energy: -0.013 local terms energy: -82.791862 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -8.277 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: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -127.468674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.468674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.468674 (E_RNA) where: Base-Base interactions energy: -60.698 where: short stacking energy: -44.877 Base-Backbone interact. energy: -1.169 local terms energy: -65.601223 where: bonds (distance) C4'-P energy: -12.093 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -16.297 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -10.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -143.265834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.265834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.265834 (E_RNA) where: Base-Base interactions energy: -81.558 where: short stacking energy: -59.426 Base-Backbone interact. energy: -0.540 local terms energy: -61.168333 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -6.781 flat angles P-C4'-P energy: -7.688 tors. eta vs tors. theta energy: -7.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -118.244674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.244674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.244674 (E_RNA) where: Base-Base interactions energy: -51.962 where: short stacking energy: -50.498 Base-Backbone interact. energy: 0.540 local terms energy: -66.822153 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -11.641 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -4.648 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: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -145.298155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.298155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.298155 (E_RNA) where: Base-Base interactions energy: -74.335 where: short stacking energy: -39.059 Base-Backbone interact. energy: -0.593 local terms energy: -70.370611 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -14.189 flat angles C4'-P-C4' energy: -14.855 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -6.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -263.765371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.765371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.765371 (E_RNA) where: Base-Base interactions energy: -158.900 where: short stacking energy: -107.119 Base-Backbone interact. energy: 1.248 local terms energy: -106.113755 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -29.956 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: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -210.520504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.520504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.520504 (E_RNA) where: Base-Base interactions energy: -116.567 where: short stacking energy: -80.484 Base-Backbone interact. energy: -0.251 local terms energy: -93.702472 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -15.669 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: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -287.394415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.394415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.394415 (E_RNA) where: Base-Base interactions energy: -193.992 where: short stacking energy: -96.443 Base-Backbone interact. energy: -0.594 local terms energy: -92.809238 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -12.786 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -29.413 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: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -196.342198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.342198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.342198 (E_RNA) where: Base-Base interactions energy: -109.411 where: short stacking energy: -69.854 Base-Backbone interact. energy: -0.065 local terms energy: -86.866905 where: bonds (distance) C4'-P energy: -13.663 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -16.742 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: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -153.983597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.983597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.983597 (E_RNA) where: Base-Base interactions energy: -71.947 where: short stacking energy: -71.269 Base-Backbone interact. energy: 1.850 local terms energy: -83.886301 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -14.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -143.000414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.000414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.000414 (E_RNA) where: Base-Base interactions energy: -60.250 where: short stacking energy: -53.766 Base-Backbone interact. energy: -0.128 local terms energy: -82.622683 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -10.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -131.601713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.601713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.601713 (E_RNA) where: Base-Base interactions energy: -47.624 where: short stacking energy: -44.733 Base-Backbone interact. energy: -0.261 local terms energy: -83.717035 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -16.096 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -9.764 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: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -110.652576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.652576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.652576 (E_RNA) where: Base-Base interactions energy: -42.843 where: short stacking energy: -42.843 Base-Backbone interact. energy: -0.925 local terms energy: -66.884086 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -12.843 flat angles P-C4'-P energy: -7.478 tors. eta vs tors. theta energy: -7.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -114.560560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.560560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.560560 (E_RNA) where: Base-Base interactions energy: -37.138 where: short stacking energy: -37.138 Base-Backbone interact. energy: -0.311 local terms energy: -77.111639 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -0.334 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: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -95.658370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.658370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.658370 (E_RNA) where: Base-Base interactions energy: -32.841 where: short stacking energy: -30.873 Base-Backbone interact. energy: -0.952 local terms energy: -61.865308 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -13.158 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: 2.257 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: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -260.197284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.197284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.197284 (E_RNA) where: Base-Base interactions energy: -156.566 where: short stacking energy: -104.493 Base-Backbone interact. energy: -0.004 local terms energy: -103.627232 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -23.050 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: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -316.457225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.457225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.457225 (E_RNA) where: Base-Base interactions energy: -210.206 where: short stacking energy: -104.513 Base-Backbone interact. energy: -0.278 local terms energy: -105.973324 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -28.997 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: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -199.856226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.856226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.856226 (E_RNA) where: Base-Base interactions energy: -105.779 where: short stacking energy: -90.250 Base-Backbone interact. energy: -0.055 local terms energy: -94.022336 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -20.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -175.048564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.048564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.048564 (E_RNA) where: Base-Base interactions energy: -86.281 where: short stacking energy: -66.418 Base-Backbone interact. energy: -0.039 local terms energy: -88.728803 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -7.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -158.180621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.180621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.180621 (E_RNA) where: Base-Base interactions energy: -84.414 where: short stacking energy: -61.251 Base-Backbone interact. energy: -0.433 local terms energy: -73.333203 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -13.721 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -10.817 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: 7 Temperature: 1.150000 Total energy: -130.545573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.545573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.545573 (E_RNA) where: Base-Base interactions energy: -54.905 where: short stacking energy: -47.596 Base-Backbone interact. energy: -1.339 local terms energy: -74.301233 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -14.444 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -3.638 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: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -134.523892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.523892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.523892 (E_RNA) where: Base-Base interactions energy: -57.750 where: short stacking energy: -56.568 Base-Backbone interact. energy: 2.070 local terms energy: -78.843877 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -10.983 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -15.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -136.197894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.197894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.197894 (E_RNA) where: Base-Base interactions energy: -61.974 where: short stacking energy: -59.104 Base-Backbone interact. energy: -0.090 local terms energy: -74.133316 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -16.534 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -13.016 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: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -110.834703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.834703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.834703 (E_RNA) where: Base-Base interactions energy: -41.883 where: short stacking energy: -36.634 Base-Backbone interact. energy: -0.160 local terms energy: -68.791374 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -10.778 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: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -116.917724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.917724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.917724 (E_RNA) where: Base-Base interactions energy: -39.189 where: short stacking energy: -39.189 Base-Backbone interact. energy: 0.066 local terms energy: -77.794458 where: bonds (distance) C4'-P energy: -12.837 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -10.892 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: 1, replica: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -313.939714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.939714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.939714 (E_RNA) where: Base-Base interactions energy: -199.799 where: short stacking energy: -103.476 Base-Backbone interact. energy: -1.107 local terms energy: -113.033500 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -33.021 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: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -236.720869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.720869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.720869 (E_RNA) where: Base-Base interactions energy: -139.319 where: short stacking energy: -87.631 Base-Backbone interact. energy: -1.067 local terms energy: -96.335317 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -21.041 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: 8 Temperature: 1.000000 Total energy: -194.643059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.643059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.643059 (E_RNA) where: Base-Base interactions energy: -102.576 where: short stacking energy: -79.630 Base-Backbone interact. energy: -0.222 local terms energy: -91.845136 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -20.051 flat angles P-C4'-P energy: -10.066 tors. eta vs tors. theta energy: -20.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -170.816599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.816599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.816599 (E_RNA) where: Base-Base interactions energy: -102.129 where: short stacking energy: -71.562 Base-Backbone interact. energy: 0.556 local terms energy: -69.243358 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -8.950 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: 5, replica: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -155.577421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.577421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.577421 (E_RNA) where: Base-Base interactions energy: -66.615 where: short stacking energy: -62.569 Base-Backbone interact. energy: 3.090 local terms energy: -92.052430 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -14.260 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -14.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -154.120827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.120827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.120827 (E_RNA) where: Base-Base interactions energy: -81.409 where: short stacking energy: -57.027 Base-Backbone interact. energy: -1.016 local terms energy: -71.695289 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -18.536 flat angles P-C4'-P energy: -9.920 tors. eta vs tors. theta energy: -7.618 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: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -125.367346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.367346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.367346 (E_RNA) where: Base-Base interactions energy: -41.249 where: short stacking energy: -41.349 Base-Backbone interact. energy: -0.462 local terms energy: -83.656784 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -10.906 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: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -114.166485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.166485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.166485 (E_RNA) where: Base-Base interactions energy: -48.033 where: short stacking energy: -39.783 Base-Backbone interact. energy: -0.294 local terms energy: -65.838960 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -11.598 flat angles P-C4'-P energy: -7.012 tors. eta vs tors. theta energy: -5.767 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: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -115.067594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.067594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.067594 (E_RNA) where: Base-Base interactions energy: -43.512 where: short stacking energy: -43.512 Base-Backbone interact. energy: 0.649 local terms energy: -72.204548 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -11.468 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: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -116.675279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.675279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.675279 (E_RNA) where: Base-Base interactions energy: -57.897 where: short stacking energy: -32.147 Base-Backbone interact. energy: 0.000 local terms energy: -58.778496 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: 3.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -324.538935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.538935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.538935 (E_RNA) where: Base-Base interactions energy: -211.456 where: short stacking energy: -108.526 Base-Backbone interact. energy: -0.009 local terms energy: -113.073914 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -28.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -247.865983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.865983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.865983 (E_RNA) where: Base-Base interactions energy: -147.459 where: short stacking energy: -95.259 Base-Backbone interact. energy: -0.633 local terms energy: -99.773963 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -20.364 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: 9 Temperature: 1.000000 Total energy: -198.898269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.898269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.898269 (E_RNA) where: Base-Base interactions energy: -107.154 where: short stacking energy: -65.553 Base-Backbone interact. energy: 0.450 local terms energy: -92.194135 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -14.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -158.925072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.925072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.925072 (E_RNA) where: Base-Base interactions energy: -76.840 where: short stacking energy: -58.538 Base-Backbone interact. energy: -0.250 local terms energy: -81.835154 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -15.277 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -7.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -179.709336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.709336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.709336 (E_RNA) where: Base-Base interactions energy: -102.892 where: short stacking energy: -75.621 Base-Backbone interact. energy: -1.360 local terms energy: -75.456933 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -9.936 tors. eta vs tors. theta energy: -9.696 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: 1 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -147.786885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.786885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.786885 (E_RNA) where: Base-Base interactions energy: -78.944 where: short stacking energy: -55.202 Base-Backbone interact. energy: -0.427 local terms energy: -68.416289 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -2.588 tors. eta vs tors. theta energy: -8.322 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: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -128.339224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.339224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.339224 (E_RNA) where: Base-Base interactions energy: -60.061 where: short stacking energy: -43.809 Base-Backbone interact. energy: -0.378 local terms energy: -67.900480 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -12.765 flat angles P-C4'-P energy: -6.051 tors. eta vs tors. theta energy: -5.335 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: 8, replica: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -126.529599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.529599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.529599 (E_RNA) where: Base-Base interactions energy: -51.602 where: short stacking energy: -37.788 Base-Backbone interact. energy: -0.328 local terms energy: -74.600500 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -5.802 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: 2 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -117.166744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.166744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.166744 (E_RNA) where: Base-Base interactions energy: -46.586 where: short stacking energy: -46.586 Base-Backbone interact. energy: -0.216 local terms energy: -70.364196 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -20.312 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: 0.885 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: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -103.804592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.804592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.804592 (E_RNA) where: Base-Base interactions energy: -35.426 where: short stacking energy: -33.704 Base-Backbone interact. energy: -0.643 local terms energy: -67.736480 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -7.376 tors. eta vs tors. theta energy: -4.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -311.346135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.346135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.346135 (E_RNA) where: Base-Base interactions energy: -206.893 where: short stacking energy: -104.706 Base-Backbone interact. energy: -0.026 local terms energy: -104.427028 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -26.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -246.667684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.667684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.667684 (E_RNA) where: Base-Base interactions energy: -140.993 where: short stacking energy: -87.117 Base-Backbone interact. energy: -0.051 local terms energy: -105.624008 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -22.428 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: 3, replica: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -191.696854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.696854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.696854 (E_RNA) where: Base-Base interactions energy: -96.848 where: short stacking energy: -90.413 Base-Backbone interact. energy: -0.526 local terms energy: -94.323047 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -22.790 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: 9 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -174.124207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.124207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.124207 (E_RNA) where: Base-Base interactions energy: -96.028 where: short stacking energy: -72.411 Base-Backbone interact. energy: -0.011 local terms energy: -78.084683 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -14.287 flat angles C4'-P-C4' energy: -17.317 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -14.017 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: 5 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -170.598912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.598912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.598912 (E_RNA) where: Base-Base interactions energy: -74.761 where: short stacking energy: -74.124 Base-Backbone interact. energy: -0.127 local terms energy: -95.710352 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -20.679 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: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -142.065516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.065516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.065516 (E_RNA) where: Base-Base interactions energy: -54.978 where: short stacking energy: -47.571 Base-Backbone interact. energy: -0.826 local terms energy: -86.261290 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -12.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -131.620435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.620435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.620435 (E_RNA) where: Base-Base interactions energy: -45.105 where: short stacking energy: -45.105 Base-Backbone interact. energy: -0.045 local terms energy: -86.471005 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -20.959 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -8.090 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: 8, replica: 7 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -184.555896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.555896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.555896 (E_RNA) where: Base-Base interactions energy: -105.861 where: short stacking energy: -63.973 Base-Backbone interact. energy: -0.237 local terms energy: -78.457361 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -4.634 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: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -109.186094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.186094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.186094 (E_RNA) where: Base-Base interactions energy: -43.099 where: short stacking energy: -35.114 Base-Backbone interact. energy: -0.923 local terms energy: -65.163979 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -13.401 flat angles C4'-P-C4' energy: -18.244 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -5.696 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: 2 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -100.594439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.594439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.594439 (E_RNA) where: Base-Base interactions energy: -37.069 where: short stacking energy: -37.569 Base-Backbone interact. energy: 0.128 local terms energy: -63.653607 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -4.176 tors. eta vs tors. theta energy: -3.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -313.429076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.429076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.429076 (E_RNA) where: Base-Base interactions energy: -200.635 where: short stacking energy: -97.914 Base-Backbone interact. energy: 0.815 local terms energy: -113.609028 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -26.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -208.622472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.622472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.622472 (E_RNA) where: Base-Base interactions energy: -110.227 where: short stacking energy: -86.366 Base-Backbone interact. energy: -0.278 local terms energy: -98.116978 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: -23.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -239.452993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.452993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.452993 (E_RNA) where: Base-Base interactions energy: -137.959 where: short stacking energy: -86.163 Base-Backbone interact. energy: -0.091 local terms energy: -101.403810 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -23.050 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: 5 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -191.885390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.885390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.885390 (E_RNA) where: Base-Base interactions energy: -102.398 where: short stacking energy: -78.537 Base-Backbone interact. energy: -0.862 local terms energy: -88.625885 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -9.230 tors. eta vs tors. theta energy: -20.366 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: 9 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -171.594656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.594656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.594656 (E_RNA) where: Base-Base interactions energy: -85.791 where: short stacking energy: -63.789 Base-Backbone interact. energy: -1.449 local terms energy: -84.355280 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -14.002 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -15.908 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: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -136.148924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.148924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.148924 (E_RNA) where: Base-Base interactions energy: -61.549 where: short stacking energy: -55.096 Base-Backbone interact. energy: -0.381 local terms energy: -74.218370 where: bonds (distance) C4'-P energy: -10.668 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -9.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -134.717015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.717015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.717015 (E_RNA) where: Base-Base interactions energy: -71.616 where: short stacking energy: -38.866 Base-Backbone interact. energy: 0.762 local terms energy: -63.862673 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -15.488 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -4.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -174.177650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.177650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.177650 (E_RNA) where: Base-Base interactions energy: -99.539 where: short stacking energy: -51.948 Base-Backbone interact. energy: -0.429 local terms energy: -74.209636 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -6.439 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: 11 Temperature: 1.300000 Total energy: -114.467995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.467995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.467995 (E_RNA) where: Base-Base interactions energy: -43.616 where: short stacking energy: -36.978 Base-Backbone interact. energy: 0.116 local terms energy: -70.967891 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -2.114 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: 10, replica: 2 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -109.848252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.848252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.848252 (E_RNA) where: Base-Base interactions energy: -45.836 where: short stacking energy: -44.783 Base-Backbone interact. energy: -0.176 local terms energy: -63.836247 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -11.394 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: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -315.561266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.561266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.561266 (E_RNA) where: Base-Base interactions energy: -200.387 where: short stacking energy: -102.516 Base-Backbone interact. energy: -0.309 local terms energy: -114.864917 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -31.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -197.346584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.346584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.346584 (E_RNA) where: Base-Base interactions energy: -103.649 where: short stacking energy: -83.524 Base-Backbone interact. energy: -0.021 local terms energy: -93.676750 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -23.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -248.557177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.557177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.557177 (E_RNA) where: Base-Base interactions energy: -152.598 where: short stacking energy: -97.773 Base-Backbone interact. energy: -1.195 local terms energy: -94.763352 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -23.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -191.766834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.766834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.766834 (E_RNA) where: Base-Base interactions energy: -101.416 where: short stacking energy: -71.409 Base-Backbone interact. energy: -0.588 local terms energy: -89.763199 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -14.778 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -16.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -134.528203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.528203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.528203 (E_RNA) where: Base-Base interactions energy: -54.404 where: short stacking energy: -54.404 Base-Backbone interact. energy: -0.627 local terms energy: -79.496819 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -4.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -136.992921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.992921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.992921 (E_RNA) where: Base-Base interactions energy: -64.444 where: short stacking energy: -64.423 Base-Backbone interact. energy: -0.017 local terms energy: -72.531381 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -15.763 flat angles C4'-P-C4' energy: -16.441 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -10.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -169.242617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.242617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.242617 (E_RNA) where: Base-Base interactions energy: -92.377 where: short stacking energy: -48.285 Base-Backbone interact. energy: -0.757 local terms energy: -76.109389 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -18.486 flat angles P-C4'-P energy: -9.180 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: 8, replica: 1 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -125.979043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.979043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.979043 (E_RNA) where: Base-Base interactions energy: -58.153 where: short stacking energy: -32.207 Base-Backbone interact. energy: 0.451 local terms energy: -68.277053 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -9.967 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: 9, replica: 2 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -107.414303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.414303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.414303 (E_RNA) where: Base-Base interactions energy: -47.006 where: short stacking energy: -35.991 Base-Backbone interact. energy: 0.159 local terms energy: -60.567645 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -10.018 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: 8.139 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: 10, replica: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -112.651571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.651571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.651571 (E_RNA) where: Base-Base interactions energy: -42.884 where: short stacking energy: -36.098 Base-Backbone interact. energy: 0.118 local terms energy: -69.885903 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -12.146 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: 1, replica: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -314.962216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.962216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.962216 (E_RNA) where: Base-Base interactions energy: -202.449 where: short stacking energy: -105.978 Base-Backbone interact. energy: -0.065 local terms energy: -112.448418 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -28.165 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: 2, replica: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -252.146767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.146767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.146767 (E_RNA) where: Base-Base interactions energy: -152.067 where: short stacking energy: -97.297 Base-Backbone interact. energy: -0.531 local terms energy: -99.548278 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -20.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -193.477548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.477548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.477548 (E_RNA) where: Base-Base interactions energy: -107.548 where: short stacking energy: -75.810 Base-Backbone interact. energy: -0.215 local terms energy: -85.715214 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -9.543 tors. eta vs tors. theta energy: -12.227 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: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -221.276382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.276382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.276382 (E_RNA) where: Base-Base interactions energy: -138.016 where: short stacking energy: -63.996 Base-Backbone interact. energy: -0.345 local terms energy: -82.915366 where: bonds (distance) C4'-P energy: -14.113 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -13.748 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: 13 Temperature: 1.100000 Total energy: -153.825464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.825464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.825464 (E_RNA) where: Base-Base interactions energy: -71.447 where: short stacking energy: -70.812 Base-Backbone interact. energy: -0.112 local terms energy: -82.267132 where: bonds (distance) C4'-P energy: -14.224 bonds (distance) P-C4' energy: -16.631 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -15.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -205.226987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.226987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.226987 (E_RNA) where: Base-Base interactions energy: -127.451 where: short stacking energy: -66.235 Base-Backbone interact. energy: -0.415 local terms energy: -77.361188 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -0.754 tors. eta vs tors. theta energy: -12.054 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: 7, replica: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -134.875631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.875631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.875631 (E_RNA) where: Base-Base interactions energy: -56.888 where: short stacking energy: -55.452 Base-Backbone interact. energy: 0.521 local terms energy: -78.508196 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -12.730 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -16.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -111.224509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.224509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.224509 (E_RNA) where: Base-Base interactions energy: -50.568 where: short stacking energy: -37.576 Base-Backbone interact. energy: 0.874 local terms energy: -61.530041 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -14.937 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: 2.168 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: 9, replica: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -122.136886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.136886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.136886 (E_RNA) where: Base-Base interactions energy: -51.347 where: short stacking energy: -40.835 Base-Backbone interact. energy: -0.233 local terms energy: -70.557207 where: bonds (distance) C4'-P energy: -13.475 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -16.928 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -5.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -111.681459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.681459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.681459 (E_RNA) where: Base-Base interactions energy: -50.172 where: short stacking energy: -49.326 Base-Backbone interact. energy: 5.574 local terms energy: -67.083617 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -2.514 tors. eta vs tors. theta energy: -8.461 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: 1, replica: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -321.853344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.853344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.853344 (E_RNA) where: Base-Base interactions energy: -209.473 where: short stacking energy: -100.712 Base-Backbone interact. energy: -0.140 local terms energy: -112.240961 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -23.828 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: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -256.324062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.324062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.324062 (E_RNA) where: Base-Base interactions energy: -146.430 where: short stacking energy: -100.201 Base-Backbone interact. energy: -0.690 local terms energy: -109.203553 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -20.136 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -27.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -260.537211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.537211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.537211 (E_RNA) where: Base-Base interactions energy: -167.046 where: short stacking energy: -83.255 Base-Backbone interact. energy: -0.649 local terms energy: -92.841443 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -13.116 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: 4, replica: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -169.183390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.183390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.183390 (E_RNA) where: Base-Base interactions energy: -92.906 where: short stacking energy: -48.679 Base-Backbone interact. energy: -0.858 local terms energy: -75.419200 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -17.567 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -4.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -213.613125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.613125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.613125 (E_RNA) where: Base-Base interactions energy: -124.626 where: short stacking energy: -71.950 Base-Backbone interact. energy: -0.176 local terms energy: -88.811704 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -14.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -147.524229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.524229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.524229 (E_RNA) where: Base-Base interactions energy: -67.972 where: short stacking energy: -64.216 Base-Backbone interact. energy: -0.508 local terms energy: -79.044606 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -8.186 tors. eta vs tors. theta energy: -11.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -130.614373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.614373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.614373 (E_RNA) where: Base-Base interactions energy: -55.671 where: short stacking energy: -56.271 Base-Backbone interact. energy: -0.046 local terms energy: -74.897508 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -10.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -133.641831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.641831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.641831 (E_RNA) where: Base-Base interactions energy: -55.833 where: short stacking energy: -39.672 Base-Backbone interact. energy: -0.342 local terms energy: -77.466782 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -5.667 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: 9, replica: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -116.570289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.570289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.570289 (E_RNA) where: Base-Base interactions energy: -55.720 where: short stacking energy: -53.032 Base-Backbone interact. energy: 0.078 local terms energy: -60.928627 where: bonds (distance) C4'-P energy: -9.682 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -14.504 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -6.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -114.115797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.115797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.115797 (E_RNA) where: Base-Base interactions energy: -39.806 where: short stacking energy: -39.611 Base-Backbone interact. energy: -0.110 local terms energy: -74.199510 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -9.142 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -10.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -312.317725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.317725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.317725 (E_RNA) where: Base-Base interactions energy: -210.601 where: short stacking energy: -99.193 Base-Backbone interact. energy: 0.790 local terms energy: -102.506511 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -28.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -278.757017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.757017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.757017 (E_RNA) where: Base-Base interactions energy: -181.880 where: short stacking energy: -101.391 Base-Backbone interact. energy: -0.150 local terms energy: -96.727379 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -18.584 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: 3, replica: 4 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -235.367138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.367138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.367138 (E_RNA) where: Base-Base interactions energy: -139.732 where: short stacking energy: -89.012 Base-Backbone interact. energy: -0.020 local terms energy: -95.614633 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -21.988 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: 4, replica: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -234.737565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.737565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.737565 (E_RNA) where: Base-Base interactions energy: -141.732 where: short stacking energy: -89.275 Base-Backbone interact. energy: -0.219 local terms energy: -92.786758 where: bonds (distance) C4'-P energy: -13.442 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -18.548 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -26.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -142.197811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.197811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.197811 (E_RNA) where: Base-Base interactions energy: -69.360 where: short stacking energy: -69.360 Base-Backbone interact. energy: -0.034 local terms energy: -72.803370 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -9.415 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: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -171.806422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.806422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.806422 (E_RNA) where: Base-Base interactions energy: -93.629 where: short stacking energy: -77.684 Base-Backbone interact. energy: 1.056 local terms energy: -79.233478 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -12.058 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: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -142.099828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.099828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.099828 (E_RNA) where: Base-Base interactions energy: -63.748 where: short stacking energy: -54.144 Base-Backbone interact. energy: -0.248 local terms energy: -78.104369 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -5.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -130.877405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.877405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.877405 (E_RNA) where: Base-Base interactions energy: -55.300 where: short stacking energy: -46.830 Base-Backbone interact. energy: -0.217 local terms energy: -75.360109 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -7.982 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: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -120.231736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.231736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.231736 (E_RNA) where: Base-Base interactions energy: -48.066 where: short stacking energy: -47.424 Base-Backbone interact. energy: -0.450 local terms energy: -71.715501 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -9.795 tors. eta vs tors. theta energy: -3.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -102.622242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.622242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.622242 (E_RNA) where: Base-Base interactions energy: -45.598 where: short stacking energy: -21.094 Base-Backbone interact. energy: -0.243 local terms energy: -56.781322 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -16.115 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: 3.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -321.768440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.768440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.768440 (E_RNA) where: Base-Base interactions energy: -205.426 where: short stacking energy: -107.617 Base-Backbone interact. energy: 0.965 local terms energy: -117.307124 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -21.047 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -30.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -279.575468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.575468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.575468 (E_RNA) where: Base-Base interactions energy: -181.220 where: short stacking energy: -92.913 Base-Backbone interact. energy: -0.878 local terms energy: -97.477428 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -14.216 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -18.471 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: 3, replica: 4 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -236.940520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.940520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.940520 (E_RNA) where: Base-Base interactions energy: -142.830 where: short stacking energy: -89.210 Base-Backbone interact. energy: -0.551 local terms energy: -93.559936 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -11.483 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: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -223.464703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.464703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.464703 (E_RNA) where: Base-Base interactions energy: -130.301 where: short stacking energy: -66.732 Base-Backbone interact. energy: -0.936 local terms energy: -92.227778 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -10.713 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: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -165.227240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.227240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.227240 (E_RNA) where: Base-Base interactions energy: -84.127 where: short stacking energy: -58.192 Base-Backbone interact. energy: -0.252 local terms energy: -80.848914 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -17.948 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -10.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -142.765943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.765943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.765943 (E_RNA) where: Base-Base interactions energy: -70.262 where: short stacking energy: -69.970 Base-Backbone interact. energy: 0.027 local terms energy: -72.531061 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -17.070 flat angles C4'-P-C4' energy: -17.062 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -7.429 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: 7, replica: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -135.703020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.703020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.703020 (E_RNA) where: Base-Base interactions energy: -59.931 where: short stacking energy: -59.687 Base-Backbone interact. energy: -0.463 local terms energy: -75.308736 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -17.957 flat angles P-C4'-P energy: -7.287 tors. eta vs tors. theta energy: -15.675 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: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -128.840205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.840205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.840205 (E_RNA) where: Base-Base interactions energy: -44.838 where: short stacking energy: -44.838 Base-Backbone interact. energy: -0.001 local terms energy: -84.001187 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -9.533 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: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -120.828274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.828274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.828274 (E_RNA) where: Base-Base interactions energy: -50.750 where: short stacking energy: -50.750 Base-Backbone interact. energy: -0.441 local terms energy: -69.636828 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -2.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -99.890929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.890929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.890929 (E_RNA) where: Base-Base interactions energy: -47.769 where: short stacking energy: -38.254 Base-Backbone interact. energy: 0.390 local terms energy: -52.511790 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -2.666 tors. eta vs tors. theta energy: 4.006 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: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -325.023850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.023850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.023850 (E_RNA) where: Base-Base interactions energy: -208.637 where: short stacking energy: -104.908 Base-Backbone interact. energy: -0.039 local terms energy: -116.348103 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -31.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -270.385917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.385917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.385917 (E_RNA) where: Base-Base interactions energy: -179.562 where: short stacking energy: -91.451 Base-Backbone interact. energy: -0.466 local terms energy: -90.357391 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -20.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -251.692175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.692175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.692175 (E_RNA) where: Base-Base interactions energy: -149.267 where: short stacking energy: -99.642 Base-Backbone interact. energy: -0.016 local terms energy: -102.409265 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -27.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -226.691773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.691773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.691773 (E_RNA) where: Base-Base interactions energy: -137.212 where: short stacking energy: -86.084 Base-Backbone interact. energy: 0.378 local terms energy: -89.857843 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -20.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -156.230264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.230264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.230264 (E_RNA) where: Base-Base interactions energy: -68.586 where: short stacking energy: -68.586 Base-Backbone interact. energy: -0.056 local terms energy: -87.588413 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -15.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -139.134012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.134012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.134012 (E_RNA) where: Base-Base interactions energy: -63.686 where: short stacking energy: -40.410 Base-Backbone interact. energy: -0.555 local terms energy: -74.892951 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -17.179 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -10.487 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: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -126.248116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.248116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.248116 (E_RNA) where: Base-Base interactions energy: -50.787 where: short stacking energy: -41.090 Base-Backbone interact. energy: -0.232 local terms energy: -75.229590 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -12.130 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -3.154 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: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -118.912182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.912182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.912182 (E_RNA) where: Base-Base interactions energy: -45.559 where: short stacking energy: -45.559 Base-Backbone interact. energy: -0.269 local terms energy: -73.083973 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -17.151 flat angles P-C4'-P energy: -7.294 tors. eta vs tors. theta energy: -7.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -118.686185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.686185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.686185 (E_RNA) where: Base-Base interactions energy: -44.439 where: short stacking energy: -44.937 Base-Backbone interact. energy: -0.311 local terms energy: -73.935515 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -19.484 flat angles P-C4'-P energy: -7.976 tors. eta vs tors. theta energy: -0.919 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: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -122.815356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.815356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.815356 (E_RNA) where: Base-Base interactions energy: -47.452 where: short stacking energy: -46.865 Base-Backbone interact. energy: -0.100 local terms energy: -75.263679 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -8.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -318.875855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.875855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.875855 (E_RNA) where: Base-Base interactions energy: -201.912 where: short stacking energy: -97.741 Base-Backbone interact. energy: -0.674 local terms energy: -116.290040 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -31.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -274.696523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.696523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.696523 (E_RNA) where: Base-Base interactions energy: -178.965 where: short stacking energy: -83.875 Base-Backbone interact. energy: -0.540 local terms energy: -95.191612 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -17.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -232.992210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.992210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.992210 (E_RNA) where: Base-Base interactions energy: -136.883 where: short stacking energy: -71.965 Base-Backbone interact. energy: -0.249 local terms energy: -95.860826 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -18.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -234.453210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.453210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.453210 (E_RNA) where: Base-Base interactions energy: -142.950 where: short stacking energy: -89.677 Base-Backbone interact. energy: -0.002 local terms energy: -91.501580 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -16.976 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -20.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -145.756208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.756208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.756208 (E_RNA) where: Base-Base interactions energy: -61.587 where: short stacking energy: -59.679 Base-Backbone interact. energy: -0.482 local terms energy: -83.687026 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -17.176 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -12.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -150.907441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.907441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.907441 (E_RNA) where: Base-Base interactions energy: -76.060 where: short stacking energy: -68.687 Base-Backbone interact. energy: -0.243 local terms energy: -74.604023 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -5.114 tors. eta vs tors. theta energy: -14.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -120.585193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.585193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.585193 (E_RNA) where: Base-Base interactions energy: -46.882 where: short stacking energy: -39.247 Base-Backbone interact. energy: -0.421 local terms energy: -73.282027 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -4.290 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: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -126.419952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.419952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.419952 (E_RNA) where: Base-Base interactions energy: -64.716 where: short stacking energy: -43.416 Base-Backbone interact. energy: 0.919 local terms energy: -62.622847 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -16.734 flat angles P-C4'-P energy: -8.250 tors. eta vs tors. theta energy: 0.913 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: 18 Temperature: 1.300000 Total energy: -108.349305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.349305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.349305 (E_RNA) where: Base-Base interactions energy: -44.830 where: short stacking energy: -44.830 Base-Backbone interact. energy: -0.473 local terms energy: -63.046314 where: bonds (distance) C4'-P energy: -12.601 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -11.944 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -2.688 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: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -114.218913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.218913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.218913 (E_RNA) where: Base-Base interactions energy: -47.807 where: short stacking energy: -47.807 Base-Backbone interact. energy: -0.330 local terms energy: -66.082141 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -13.850 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -3.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -326.667550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.667550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.667550 (E_RNA) where: Base-Base interactions energy: -210.577 where: short stacking energy: -115.926 Base-Backbone interact. energy: -0.055 local terms energy: -116.035499 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -16.849 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: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -274.441175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.441175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.441175 (E_RNA) where: Base-Base interactions energy: -173.618 where: short stacking energy: -83.513 Base-Backbone interact. energy: -0.896 local terms energy: -99.926841 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -16.278 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: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -233.944324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.944324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.944324 (E_RNA) where: Base-Base interactions energy: -143.147 where: short stacking energy: -75.079 Base-Backbone interact. energy: -0.173 local terms energy: -90.624106 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -11.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -241.450111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.450111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.450111 (E_RNA) where: Base-Base interactions energy: -144.375 where: short stacking energy: -94.865 Base-Backbone interact. energy: -0.082 local terms energy: -96.992668 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -18.465 flat angles P-C4'-P energy: -14.229 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: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -167.259493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.259493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.259493 (E_RNA) where: Base-Base interactions energy: -87.095 where: short stacking energy: -67.994 Base-Backbone interact. energy: -0.310 local terms energy: -79.855328 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -8.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -134.243638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.243638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.243638 (E_RNA) where: Base-Base interactions energy: -60.678 where: short stacking energy: -42.374 Base-Backbone interact. energy: -0.283 local terms energy: -73.282347 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -19.363 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -6.297 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: 7, replica: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -133.693096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.693096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.693096 (E_RNA) where: Base-Base interactions energy: -50.934 where: short stacking energy: -50.934 Base-Backbone interact. energy: -0.021 local terms energy: -82.737504 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -9.202 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: 19 Temperature: 1.250000 Total energy: -110.950265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.950265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.950265 (E_RNA) where: Base-Base interactions energy: -42.006 where: short stacking energy: -42.006 Base-Backbone interact. energy: -0.398 local terms energy: -68.546281 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -0.296 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: 9, replica: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -110.755739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.755739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.755739 (E_RNA) where: Base-Base interactions energy: -39.866 where: short stacking energy: -39.630 Base-Backbone interact. energy: 0.493 local terms energy: -71.382519 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -16.149 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -4.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -99.636051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.636051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.636051 (E_RNA) where: Base-Base interactions energy: -45.677 where: short stacking energy: -45.677 Base-Backbone interact. energy: -0.053 local terms energy: -53.906305 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -9.276 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -5.948 tors. eta vs tors. theta energy: -7.682 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: 1, replica: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -320.116852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.116852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.116852 (E_RNA) where: Base-Base interactions energy: -206.684 where: short stacking energy: -102.382 Base-Backbone interact. energy: -0.451 local terms energy: -112.982571 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -31.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -264.309324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.309324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.309324 (E_RNA) where: Base-Base interactions energy: -177.871 where: short stacking energy: -85.491 Base-Backbone interact. energy: 1.412 local terms energy: -87.850208 where: bonds (distance) C4'-P energy: -12.199 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -16.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -232.297586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.297586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.297586 (E_RNA) where: Base-Base interactions energy: -142.824 where: short stacking energy: -78.734 Base-Backbone interact. energy: -0.082 local terms energy: -89.391686 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -10.530 tors. eta vs tors. theta energy: -18.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -233.502990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.502990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.502990 (E_RNA) where: Base-Base interactions energy: -137.183 where: short stacking energy: -90.086 Base-Backbone interact. energy: -0.139 local terms energy: -96.181109 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -21.981 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: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -146.205601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.205601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.205601 (E_RNA) where: Base-Base interactions energy: -60.450 where: short stacking energy: -58.714 Base-Backbone interact. energy: -0.029 local terms energy: -85.726712 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -7.131 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: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -148.383161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.383161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.383161 (E_RNA) where: Base-Base interactions energy: -63.539 where: short stacking energy: -59.317 Base-Backbone interact. energy: -0.432 local terms energy: -84.412096 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -16.754 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -13.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -129.275851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.275851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.275851 (E_RNA) where: Base-Base interactions energy: -58.615 where: short stacking energy: -54.707 Base-Backbone interact. energy: -0.712 local terms energy: -69.949313 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: -6.927 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: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -110.326539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.326539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.326539 (E_RNA) where: Base-Base interactions energy: -47.753 where: short stacking energy: -44.405 Base-Backbone interact. energy: 0.536 local terms energy: -63.109315 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -14.884 flat angles P-C4'-P energy: -9.219 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: 9, replica: 2 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -121.815386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.815386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.815386 (E_RNA) where: Base-Base interactions energy: -35.051 where: short stacking energy: -35.051 Base-Backbone interact. energy: -0.258 local terms energy: -86.506936 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -17.137 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -10.989 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: 10, replica: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -119.272644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.272644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.272644 (E_RNA) where: Base-Base interactions energy: -43.890 where: short stacking energy: -42.738 Base-Backbone interact. energy: -2.324 local terms energy: -73.057758 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -16.405 flat angles P-C4'-P energy: -8.885 tors. eta vs tors. theta energy: -5.412 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: 1, replica: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -320.782760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.782760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.782760 (E_RNA) where: Base-Base interactions energy: -206.887 where: short stacking energy: -108.907 Base-Backbone interact. energy: -0.216 local terms energy: -113.679675 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -32.477 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: 2, replica: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -278.926861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.926861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.926861 (E_RNA) where: Base-Base interactions energy: -180.312 where: short stacking energy: -89.314 Base-Backbone interact. energy: -0.133 local terms energy: -98.481881 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -25.999 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: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -238.245540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.245540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.245540 (E_RNA) where: Base-Base interactions energy: -145.812 where: short stacking energy: -98.813 Base-Backbone interact. energy: -0.158 local terms energy: -92.275613 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -22.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -222.355235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.355235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.355235 (E_RNA) where: Base-Base interactions energy: -131.476 where: short stacking energy: -77.058 Base-Backbone interact. energy: -0.441 local terms energy: -90.438316 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -12.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -150.271162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.271162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.271162 (E_RNA) where: Base-Base interactions energy: -68.076 where: short stacking energy: -68.076 Base-Backbone interact. energy: 1.622 local terms energy: -83.817505 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -8.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -136.322747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.322747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.322747 (E_RNA) where: Base-Base interactions energy: -62.013 where: short stacking energy: -49.430 Base-Backbone interact. energy: -0.117 local terms energy: -74.192303 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -13.536 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -6.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -130.622814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.622814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.622814 (E_RNA) where: Base-Base interactions energy: -66.880 where: short stacking energy: -45.552 Base-Backbone interact. energy: 1.969 local terms energy: -65.711918 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -15.507 flat angles P-C4'-P energy: -8.285 tors. eta vs tors. theta energy: -0.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -160.176804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.176804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.176804 (E_RNA) where: Base-Base interactions energy: -79.649 where: short stacking energy: -47.285 Base-Backbone interact. energy: -0.331 local terms energy: -80.197055 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -14.534 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -9.515 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: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -106.398138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.398138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.398138 (E_RNA) where: Base-Base interactions energy: -41.136 where: short stacking energy: -33.382 Base-Backbone interact. energy: -0.184 local terms energy: -65.078493 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -18.031 flat angles C4'-P-C4' energy: -13.255 flat angles P-C4'-P energy: -9.345 tors. eta vs tors. theta energy: -6.046 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: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -113.744995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.744995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.744995 (E_RNA) where: Base-Base interactions energy: -51.733 where: short stacking energy: -44.177 Base-Backbone interact. energy: -0.185 local terms energy: -61.826973 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -10.638 flat angles P-C4'-P energy: -8.727 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: 6 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -319.004307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.004307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.004307 (E_RNA) where: Base-Base interactions energy: -206.028 where: short stacking energy: -105.021 Base-Backbone interact. energy: -0.037 local terms energy: -112.939983 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -21.556 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -30.859 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: 2, replica: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -274.261610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.261610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.261610 (E_RNA) where: Base-Base interactions energy: -179.818 where: short stacking energy: -89.751 Base-Backbone interact. energy: -1.005 local terms energy: -93.439143 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -19.269 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -23.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -245.590390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.590390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.590390 (E_RNA) where: Base-Base interactions energy: -148.364 where: short stacking energy: -97.282 Base-Backbone interact. energy: -0.463 local terms energy: -96.764183 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -22.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -211.466568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.466568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.466568 (E_RNA) where: Base-Base interactions energy: -124.551 where: short stacking energy: -78.263 Base-Backbone interact. energy: -0.740 local terms energy: -86.174945 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -13.113 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: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -173.430411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.430411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.430411 (E_RNA) where: Base-Base interactions energy: -91.422 where: short stacking energy: -59.456 Base-Backbone interact. energy: -1.809 local terms energy: -80.199252 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -15.025 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -13.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -137.910346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.910346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.910346 (E_RNA) where: Base-Base interactions energy: -62.438 where: short stacking energy: -62.438 Base-Backbone interact. energy: -0.335 local terms energy: -75.137445 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -16.577 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: -9.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -127.250906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.250906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.250906 (E_RNA) where: Base-Base interactions energy: -51.826 where: short stacking energy: -46.658 Base-Backbone interact. energy: -0.093 local terms energy: -75.332268 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -4.575 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: 22 Temperature: 1.250000 Total energy: -135.826284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.826284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.826284 (E_RNA) where: Base-Base interactions energy: -64.747 where: short stacking energy: -33.546 Base-Backbone interact. energy: 0.229 local terms energy: -71.307824 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -8.668 tors. eta vs tors. theta energy: -1.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -110.972983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.972983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.972983 (E_RNA) where: Base-Base interactions energy: -37.165 where: short stacking energy: -37.165 Base-Backbone interact. energy: -0.173 local terms energy: -73.635247 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -14.873 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -10.308 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: 10, replica: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -106.884580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.884580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.884580 (E_RNA) where: Base-Base interactions energy: -39.287 where: short stacking energy: -39.287 Base-Backbone interact. energy: -0.254 local terms energy: -67.343244 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -17.106 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: 0.837 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: 1, replica: 6 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -323.911764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.911764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.911764 (E_RNA) where: Base-Base interactions energy: -206.726 where: short stacking energy: -110.044 Base-Backbone interact. energy: -0.237 local terms energy: -116.949487 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -30.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -277.139734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.139734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.139734 (E_RNA) where: Base-Base interactions energy: -181.142 where: short stacking energy: -92.365 Base-Backbone interact. energy: -0.710 local terms energy: -95.287366 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -21.795 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: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -246.282165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.282165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.282165 (E_RNA) where: Base-Base interactions energy: -147.204 where: short stacking energy: -92.933 Base-Backbone interact. energy: -0.113 local terms energy: -98.965825 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -20.315 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: 4, replica: 4 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -225.442334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.442334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.442334 (E_RNA) where: Base-Base interactions energy: -138.324 where: short stacking energy: -87.219 Base-Backbone interact. energy: 0.558 local terms energy: -87.676372 where: bonds (distance) C4'-P energy: -14.576 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -18.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -177.986384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.986384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.986384 (E_RNA) where: Base-Base interactions energy: -96.814 where: short stacking energy: -69.439 Base-Backbone interact. energy: -0.187 local terms energy: -80.985980 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -11.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -140.499412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.499412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.499412 (E_RNA) where: Base-Base interactions energy: -64.458 where: short stacking energy: -64.458 Base-Backbone interact. energy: -0.092 local terms energy: -75.949546 where: bonds (distance) C4'-P energy: -13.517 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -17.290 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -14.712 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: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -133.777493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.777493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.777493 (E_RNA) where: Base-Base interactions energy: -65.013 where: short stacking energy: -62.466 Base-Backbone interact. energy: -0.224 local terms energy: -68.540651 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: -5.106 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: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -120.431989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.431989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.431989 (E_RNA) where: Base-Base interactions energy: -46.489 where: short stacking energy: -38.518 Base-Backbone interact. energy: -0.252 local terms energy: -73.690665 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: 2.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -114.968645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.968645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.968645 (E_RNA) where: Base-Base interactions energy: -54.801 where: short stacking energy: -32.591 Base-Backbone interact. energy: 0.786 local terms energy: -60.953851 where: bonds (distance) C4'-P energy: -14.054 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -12.869 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: 1.956 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: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -104.350182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.350182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.350182 (E_RNA) where: Base-Base interactions energy: -48.084 where: short stacking energy: -43.131 Base-Backbone interact. energy: -0.131 local terms energy: -56.135518 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -10.635 flat angles P-C4'-P energy: -6.234 tors. eta vs tors. theta energy: -6.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -312.429296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.429296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.429296 (E_RNA) where: Base-Base interactions energy: -205.255 where: short stacking energy: -97.943 Base-Backbone interact. energy: -0.141 local terms energy: -107.033012 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -30.704 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: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -278.578022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.578022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.578022 (E_RNA) where: Base-Base interactions energy: -173.643 where: short stacking energy: -89.536 Base-Backbone interact. energy: -0.086 local terms energy: -104.849167 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -22.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -241.545310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.545310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.545310 (E_RNA) where: Base-Base interactions energy: -138.519 where: short stacking energy: -86.995 Base-Backbone interact. energy: -0.437 local terms energy: -102.588508 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -22.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -223.753314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.753314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.753314 (E_RNA) where: Base-Base interactions energy: -133.140 where: short stacking energy: -81.540 Base-Backbone interact. energy: -0.347 local terms energy: -90.266008 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -19.365 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: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -167.485090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.485090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.485090 (E_RNA) where: Base-Base interactions energy: -71.255 where: short stacking energy: -66.657 Base-Backbone interact. energy: -0.045 local terms energy: -96.185152 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -15.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -163.022241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.022241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.022241 (E_RNA) where: Base-Base interactions energy: -82.996 where: short stacking energy: -60.643 Base-Backbone interact. energy: -0.409 local terms energy: -79.617879 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -15.207 flat angles P-C4'-P energy: -7.012 tors. eta vs tors. theta energy: -16.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -140.474517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.474517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.474517 (E_RNA) where: Base-Base interactions energy: -57.740 where: short stacking energy: -57.740 Base-Backbone interact. energy: -0.009 local terms energy: -82.725720 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -12.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -122.218785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.218785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.218785 (E_RNA) where: Base-Base interactions energy: -57.631 where: short stacking energy: -40.723 Base-Backbone interact. energy: -0.746 local terms energy: -63.841327 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -15.861 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: 1.802 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: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -117.459818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.459818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.459818 (E_RNA) where: Base-Base interactions energy: -58.295 where: short stacking energy: -49.298 Base-Backbone interact. energy: -0.244 local terms energy: -58.920713 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -13.559 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -3.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -106.643835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.643835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.643835 (E_RNA) where: Base-Base interactions energy: -45.604 where: short stacking energy: -36.587 Base-Backbone interact. energy: -0.396 local terms energy: -60.644416 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -15.231 flat angles P-C4'-P energy: -1.452 tors. eta vs tors. theta energy: -8.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -314.483947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.483947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.483947 (E_RNA) where: Base-Base interactions energy: -201.641 where: short stacking energy: -97.422 Base-Backbone interact. energy: -0.735 local terms energy: -112.107661 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -30.057 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: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -248.199472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.199472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.199472 (E_RNA) where: Base-Base interactions energy: -150.872 where: short stacking energy: -102.287 Base-Backbone interact. energy: -0.347 local terms energy: -96.980559 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -21.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -269.599267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.599267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.599267 (E_RNA) where: Base-Base interactions energy: -178.205 where: short stacking energy: -92.433 Base-Backbone interact. energy: 0.734 local terms energy: -92.127885 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -9.373 tors. eta vs tors. theta energy: -19.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -216.239462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.239462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.239462 (E_RNA) where: Base-Base interactions energy: -125.943 where: short stacking energy: -75.150 Base-Backbone interact. energy: -0.562 local terms energy: -89.734608 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -18.865 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -12.836 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: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -159.421213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.421213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.421213 (E_RNA) where: Base-Base interactions energy: -77.768 where: short stacking energy: -76.119 Base-Backbone interact. energy: 0.169 local terms energy: -81.822038 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -14.902 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: 3 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -169.077958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.077958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.077958 (E_RNA) where: Base-Base interactions energy: -91.274 where: short stacking energy: -54.254 Base-Backbone interact. energy: -0.427 local terms energy: -77.377140 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -11.157 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -6.283 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: 2 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -132.077662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.077662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.077662 (E_RNA) where: Base-Base interactions energy: -54.121 where: short stacking energy: -54.121 Base-Backbone interact. energy: -0.134 local terms energy: -77.822595 where: bonds (distance) C4'-P energy: -13.964 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -13.748 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: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -149.038925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.038925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.038925 (E_RNA) where: Base-Base interactions energy: -80.604 where: short stacking energy: -46.871 Base-Backbone interact. energy: -0.708 local terms energy: -67.726611 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -15.421 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -6.033 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: 9, replica: 8 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -116.769671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.769671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.769671 (E_RNA) where: Base-Base interactions energy: -49.469 where: short stacking energy: -46.073 Base-Backbone interact. energy: -0.346 local terms energy: -66.954312 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -13.859 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -4.855 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: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -100.823293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.823293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.823293 (E_RNA) where: Base-Base interactions energy: -31.187 where: short stacking energy: -31.287 Base-Backbone interact. energy: -0.091 local terms energy: -69.546021 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -12.338 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -4.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -319.163662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.163662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.163662 (E_RNA) where: Base-Base interactions energy: -203.640 where: short stacking energy: -105.723 Base-Backbone interact. energy: -1.254 local terms energy: -114.269837 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -32.113 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: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -263.248001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.248001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.248001 (E_RNA) where: Base-Base interactions energy: -156.548 where: short stacking energy: -97.445 Base-Backbone interact. energy: -0.332 local terms energy: -106.368160 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -27.701 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: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -267.008222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.008222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.008222 (E_RNA) where: Base-Base interactions energy: -168.843 where: short stacking energy: -83.041 Base-Backbone interact. energy: -1.134 local terms energy: -97.031534 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -21.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -235.205178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.205178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.205178 (E_RNA) where: Base-Base interactions energy: -143.748 where: short stacking energy: -92.012 Base-Backbone interact. energy: 0.135 local terms energy: -91.592029 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -16.180 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: 5, replica: 3 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -195.572822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.572822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.572822 (E_RNA) where: Base-Base interactions energy: -119.094 where: short stacking energy: -53.303 Base-Backbone interact. energy: -0.307 local terms energy: -76.171602 where: bonds (distance) C4'-P energy: -12.386 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -12.015 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: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -147.898010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.898010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.898010 (E_RNA) where: Base-Base interactions energy: -70.716 where: short stacking energy: -53.695 Base-Backbone interact. energy: -0.176 local terms energy: -77.005482 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -19.950 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -3.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -157.996048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.996048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.996048 (E_RNA) where: Base-Base interactions energy: -79.296 where: short stacking energy: -41.962 Base-Backbone interact. energy: -0.701 local terms energy: -77.999426 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -9.323 tors. eta vs tors. theta energy: -7.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -115.867077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.867077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.867077 (E_RNA) where: Base-Base interactions energy: -58.935 where: short stacking energy: -45.670 Base-Backbone interact. energy: -0.032 local terms energy: -56.899730 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -13.406 flat angles C4'-P-C4' energy: -16.267 flat angles P-C4'-P energy: -7.710 tors. eta vs tors. theta energy: -0.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -120.205645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.205645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.205645 (E_RNA) where: Base-Base interactions energy: -57.086 where: short stacking energy: -51.182 Base-Backbone interact. energy: -0.038 local terms energy: -63.080697 where: bonds (distance) C4'-P energy: -12.895 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -17.202 flat angles P-C4'-P energy: -8.753 tors. eta vs tors. theta energy: -4.138 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: 8 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -113.255146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.255146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.255146 (E_RNA) where: Base-Base interactions energy: -45.107 where: short stacking energy: -41.482 Base-Backbone interact. energy: -0.542 local terms energy: -67.605680 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -10.885 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: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -327.268754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.268754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.268754 (E_RNA) where: Base-Base interactions energy: -209.068 where: short stacking energy: -106.246 Base-Backbone interact. energy: -0.634 local terms energy: -117.566824 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -15.417 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: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -278.779970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.779970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.779970 (E_RNA) where: Base-Base interactions energy: -183.930 where: short stacking energy: -85.743 Base-Backbone interact. energy: 0.071 local terms energy: -94.921691 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -21.244 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: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -238.920845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.920845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.920845 (E_RNA) where: Base-Base interactions energy: -140.620 where: short stacking energy: -92.939 Base-Backbone interact. energy: -1.882 local terms energy: -96.419338 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -8.030 tors. eta vs tors. theta energy: -24.568 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: 4, replica: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -230.366352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.366352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.366352 (E_RNA) where: Base-Base interactions energy: -128.997 where: short stacking energy: -88.341 Base-Backbone interact. energy: 1.561 local terms energy: -102.930339 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -20.610 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: 5, replica: 3 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -213.847061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.847061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.847061 (E_RNA) where: Base-Base interactions energy: -123.800 where: short stacking energy: -71.776 Base-Backbone interact. energy: -0.118 local terms energy: -89.928530 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -17.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -138.975722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.975722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.975722 (E_RNA) where: Base-Base interactions energy: -74.779 where: short stacking energy: -57.278 Base-Backbone interact. energy: -0.650 local terms energy: -63.546819 where: bonds (distance) C4'-P energy: -12.800 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -19.932 flat angles P-C4'-P energy: -8.425 tors. eta vs tors. theta energy: -1.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -130.126961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.126961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.126961 (E_RNA) where: Base-Base interactions energy: -55.702 where: short stacking energy: -54.674 Base-Backbone interact. energy: 0.432 local terms energy: -74.857647 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -5.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -143.905993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.905993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.905993 (E_RNA) where: Base-Base interactions energy: -62.005 where: short stacking energy: -62.005 Base-Backbone interact. energy: -0.202 local terms energy: -81.699036 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -8.003 tors. eta vs tors. theta energy: -18.260 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: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -105.538190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.538190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.538190 (E_RNA) where: Base-Base interactions energy: -34.021 where: short stacking energy: -34.021 Base-Backbone interact. energy: 0.746 local terms energy: -72.263283 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -2.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -102.784201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.784201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.784201 (E_RNA) where: Base-Base interactions energy: -56.007 where: short stacking energy: -47.925 Base-Backbone interact. energy: 1.060 local terms energy: -47.836783 where: bonds (distance) C4'-P energy: -2.743 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: 0.959 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: 1, replica: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -324.963252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.963252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.963252 (E_RNA) where: Base-Base interactions energy: -217.676 where: short stacking energy: -107.499 Base-Backbone interact. energy: -0.630 local terms energy: -106.656824 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -33.097 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: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -286.526095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.526095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.526095 (E_RNA) where: Base-Base interactions energy: -185.076 where: short stacking energy: -96.182 Base-Backbone interact. energy: -0.771 local terms energy: -100.678782 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -22.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -241.815823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.815823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.815823 (E_RNA) where: Base-Base interactions energy: -143.566 where: short stacking energy: -88.336 Base-Backbone interact. energy: -0.261 local terms energy: -97.988381 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -10.005 tors. eta vs tors. theta energy: -22.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -220.326599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.326599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.326599 (E_RNA) where: Base-Base interactions energy: -135.002 where: short stacking energy: -83.498 Base-Backbone interact. energy: 1.487 local terms energy: -86.811210 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -18.292 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -14.585 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: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -210.793377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.793377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.793377 (E_RNA) where: Base-Base interactions energy: -118.184 where: short stacking energy: -64.192 Base-Backbone interact. energy: -0.220 local terms energy: -92.389347 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: -20.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -130.882122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.882122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.882122 (E_RNA) where: Base-Base interactions energy: -56.085 where: short stacking energy: -46.256 Base-Backbone interact. energy: -0.716 local terms energy: -74.081875 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -2.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -137.419331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.419331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.419331 (E_RNA) where: Base-Base interactions energy: -60.233 where: short stacking energy: -58.756 Base-Backbone interact. energy: 2.052 local terms energy: -79.237885 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -10.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -116.141900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.141900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.141900 (E_RNA) where: Base-Base interactions energy: -38.590 where: short stacking energy: -35.279 Base-Backbone interact. energy: 1.036 local terms energy: -78.587483 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -8.110 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: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -111.893953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.893953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.893953 (E_RNA) where: Base-Base interactions energy: -46.575 where: short stacking energy: -46.575 Base-Backbone interact. energy: -0.235 local terms energy: -65.084285 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -6.578 tors. eta vs tors. theta energy: -5.454 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: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -107.717145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.717145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.717145 (E_RNA) where: Base-Base interactions energy: -45.114 where: short stacking energy: -41.927 Base-Backbone interact. energy: -0.582 local terms energy: -62.020840 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -9.528 flat angles P-C4'-P energy: -13.433 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: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -312.477996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.477996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.477996 (E_RNA) where: Base-Base interactions energy: -204.520 where: short stacking energy: -102.283 Base-Backbone interact. energy: -0.002 local terms energy: -107.955887 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -29.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -280.270851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.270851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.270851 (E_RNA) where: Base-Base interactions energy: -186.569 where: short stacking energy: -89.377 Base-Backbone interact. energy: -0.122 local terms energy: -93.579771 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -20.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -243.736165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.736165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.736165 (E_RNA) where: Base-Base interactions energy: -153.703 where: short stacking energy: -96.482 Base-Backbone interact. energy: -0.322 local terms energy: -89.711513 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -18.077 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -18.470 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: 4, replica: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -227.188039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.188039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.188039 (E_RNA) where: Base-Base interactions energy: -133.105 where: short stacking energy: -82.346 Base-Backbone interact. energy: -0.354 local terms energy: -93.729375 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -20.679 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: 29 Temperature: 1.100000 Total energy: -189.530363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.530363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.530363 (E_RNA) where: Base-Base interactions energy: -104.311 where: short stacking energy: -72.663 Base-Backbone interact. energy: -1.604 local terms energy: -83.615751 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -17.853 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: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -143.095000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.095000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.095000 (E_RNA) where: Base-Base interactions energy: -72.465 where: short stacking energy: -62.189 Base-Backbone interact. energy: -0.319 local terms energy: -70.310578 where: bonds (distance) C4'-P energy: -14.038 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -13.254 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -10.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -169.832313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.832313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.832313 (E_RNA) where: Base-Base interactions energy: -88.779 where: short stacking energy: -78.126 Base-Backbone interact. energy: -0.451 local terms energy: -80.602542 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -17.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -121.221561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.221561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.221561 (E_RNA) where: Base-Base interactions energy: -47.996 where: short stacking energy: -45.716 Base-Backbone interact. energy: -0.120 local terms energy: -73.105908 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -13.067 flat angles P-C4'-P energy: -12.426 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: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -107.464698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.464698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.464698 (E_RNA) where: Base-Base interactions energy: -45.120 where: short stacking energy: -42.161 Base-Backbone interact. energy: -0.438 local terms energy: -61.906916 where: bonds (distance) C4'-P energy: -9.772 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -12.582 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -6.539 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: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -113.635915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.635915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.635915 (E_RNA) where: Base-Base interactions energy: -44.464 where: short stacking energy: -41.552 Base-Backbone interact. energy: -0.377 local terms energy: -68.795671 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -7.052 tors. eta vs tors. theta energy: -8.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -330.657345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.657345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.657345 (E_RNA) where: Base-Base interactions energy: -209.359 where: short stacking energy: -115.536 Base-Backbone interact. energy: -0.021 local terms energy: -121.276521 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -33.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -294.230679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.230679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.230679 (E_RNA) where: Base-Base interactions energy: -201.452 where: short stacking energy: -95.290 Base-Backbone interact. energy: 0.397 local terms energy: -93.175716 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -20.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -238.547668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.547668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.547668 (E_RNA) where: Base-Base interactions energy: -141.604 where: short stacking energy: -93.918 Base-Backbone interact. energy: -0.854 local terms energy: -96.089359 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: -24.991 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: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -219.352308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.352308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.352308 (E_RNA) where: Base-Base interactions energy: -127.282 where: short stacking energy: -75.083 Base-Backbone interact. energy: 2.509 local terms energy: -94.579867 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -20.014 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: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -191.739968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.739968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.739968 (E_RNA) where: Base-Base interactions energy: -99.713 where: short stacking energy: -67.070 Base-Backbone interact. energy: -1.595 local terms energy: -90.432821 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -17.607 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: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -142.543978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.543978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.543978 (E_RNA) where: Base-Base interactions energy: -56.475 where: short stacking energy: -56.475 Base-Backbone interact. energy: -0.118 local terms energy: -85.951228 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -9.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -140.376439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.376439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.376439 (E_RNA) where: Base-Base interactions energy: -68.450 where: short stacking energy: -52.956 Base-Backbone interact. energy: -0.261 local terms energy: -71.664943 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -15.487 flat angles P-C4'-P energy: -5.645 tors. eta vs tors. theta energy: -11.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -123.165143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.165143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.165143 (E_RNA) where: Base-Base interactions energy: -42.949 where: short stacking energy: -42.949 Base-Backbone interact. energy: -0.233 local terms energy: -79.982915 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -7.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -110.154964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.154964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.154964 (E_RNA) where: Base-Base interactions energy: -41.492 where: short stacking energy: -41.492 Base-Backbone interact. energy: -0.386 local terms energy: -68.277604 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -1.440 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: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -103.059535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.059535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.059535 (E_RNA) where: Base-Base interactions energy: -36.913 where: short stacking energy: -36.913 Base-Backbone interact. energy: -0.108 local terms energy: -66.037879 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -12.928 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: -6.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -320.705159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.705159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.705159 (E_RNA) where: Base-Base interactions energy: -208.660 where: short stacking energy: -104.771 Base-Backbone interact. energy: -0.001 local terms energy: -112.043483 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -31.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -283.820439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.820439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.820439 (E_RNA) where: Base-Base interactions energy: -185.797 where: short stacking energy: -92.876 Base-Backbone interact. energy: 0.462 local terms energy: -98.485645 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -19.361 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -21.744 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: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -233.665805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.665805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.665805 (E_RNA) where: Base-Base interactions energy: -145.228 where: short stacking energy: -91.961 Base-Backbone interact. energy: -0.031 local terms energy: -88.407202 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -18.941 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -23.659 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: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -221.578849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.578849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.578849 (E_RNA) where: Base-Base interactions energy: -135.244 where: short stacking energy: -79.760 Base-Backbone interact. energy: -0.348 local terms energy: -85.986358 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -16.679 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: 31 Temperature: 1.100000 Total energy: -200.580079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.580079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.580079 (E_RNA) where: Base-Base interactions energy: -116.218 where: short stacking energy: -70.291 Base-Backbone interact. energy: -0.113 local terms energy: -84.249475 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -14.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -145.586996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.586996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.586996 (E_RNA) where: Base-Base interactions energy: -62.836 where: short stacking energy: -62.094 Base-Backbone interact. energy: 0.854 local terms energy: -83.605717 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -15.437 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: 7, replica: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -128.662898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.662898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.662898 (E_RNA) where: Base-Base interactions energy: -53.506 where: short stacking energy: -53.506 Base-Backbone interact. energy: -0.057 local terms energy: -75.100221 where: bonds (distance) C4'-P energy: -13.461 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -13.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -138.689291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.689291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.689291 (E_RNA) where: Base-Base interactions energy: -70.548 where: short stacking energy: -36.406 Base-Backbone interact. energy: -0.668 local terms energy: -67.473724 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -17.377 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -16.654 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: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -111.600581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.600581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.600581 (E_RNA) where: Base-Base interactions energy: -46.890 where: short stacking energy: -38.313 Base-Backbone interact. energy: -0.014 local terms energy: -64.696237 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -14.650 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -0.611 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: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -111.735936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.735936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.735936 (E_RNA) where: Base-Base interactions energy: -44.467 where: short stacking energy: -38.709 Base-Backbone interact. energy: -0.101 local terms energy: -67.168002 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -15.951 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -5.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -321.885202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.885202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.885202 (E_RNA) where: Base-Base interactions energy: -207.816 where: short stacking energy: -106.089 Base-Backbone interact. energy: -1.235 local terms energy: -112.834455 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -33.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -287.087734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.087734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.087734 (E_RNA) where: Base-Base interactions energy: -192.680 where: short stacking energy: -96.664 Base-Backbone interact. energy: 0.512 local terms energy: -94.919496 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -24.299 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: 3, replica: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -224.706639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.706639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.706639 (E_RNA) where: Base-Base interactions energy: -131.395 where: short stacking energy: -82.572 Base-Backbone interact. energy: -0.447 local terms energy: -92.864950 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -19.106 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: 4 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -247.246001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.246001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.246001 (E_RNA) where: Base-Base interactions energy: -141.438 where: short stacking energy: -92.179 Base-Backbone interact. energy: 0.386 local terms energy: -106.193926 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -27.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -209.950653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.950653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.950653 (E_RNA) where: Base-Base interactions energy: -123.636 where: short stacking energy: -70.238 Base-Backbone interact. energy: -1.360 local terms energy: -84.954819 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -21.340 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -13.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -135.429058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.429058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.429058 (E_RNA) where: Base-Base interactions energy: -55.236 where: short stacking energy: -55.236 Base-Backbone interact. energy: -0.059 local terms energy: -80.134225 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -16.359 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -11.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -162.036079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.036079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.036079 (E_RNA) where: Base-Base interactions energy: -79.815 where: short stacking energy: -52.311 Base-Backbone interact. energy: -0.308 local terms energy: -81.913693 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -10.766 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: 1 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -123.230602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.230602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.230602 (E_RNA) where: Base-Base interactions energy: -55.668 where: short stacking energy: -51.400 Base-Backbone interact. energy: -0.232 local terms energy: -67.331251 where: bonds (distance) C4'-P energy: -7.214 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: -6.762 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: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -112.449076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.449076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.449076 (E_RNA) where: Base-Base interactions energy: -41.829 where: short stacking energy: -41.548 Base-Backbone interact. energy: 2.231 local terms energy: -72.850991 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -14.622 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -5.965 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: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -121.741941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.741941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.741941 (E_RNA) where: Base-Base interactions energy: -54.795 where: short stacking energy: -39.040 Base-Backbone interact. energy: -0.139 local terms energy: -66.807984 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -14.027 flat angles P-C4'-P energy: -7.614 tors. eta vs tors. theta energy: -5.700 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: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -313.912224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.912224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.912224 (E_RNA) where: Base-Base interactions energy: -200.595 where: short stacking energy: -90.428 Base-Backbone interact. energy: -0.479 local terms energy: -112.839005 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -28.942 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: 2, replica: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -287.565004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.565004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.565004 (E_RNA) where: Base-Base interactions energy: -177.111 where: short stacking energy: -94.432 Base-Backbone interact. energy: -0.666 local terms energy: -109.787769 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -24.096 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: 3, replica: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -238.483370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.483370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.483370 (E_RNA) where: Base-Base interactions energy: -137.576 where: short stacking energy: -86.772 Base-Backbone interact. energy: 0.080 local terms energy: -100.987484 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -13.296 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: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -231.289565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.289565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.289565 (E_RNA) where: Base-Base interactions energy: -135.763 where: short stacking energy: -82.061 Base-Backbone interact. energy: -0.743 local terms energy: -94.784015 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -15.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -208.667931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.667931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.667931 (E_RNA) where: Base-Base interactions energy: -124.703 where: short stacking energy: -67.827 Base-Backbone interact. energy: -0.014 local terms energy: -83.951594 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -16.793 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -18.457 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: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -188.561485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.561485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.561485 (E_RNA) where: Base-Base interactions energy: -91.460 where: short stacking energy: -61.873 Base-Backbone interact. energy: -0.072 local terms energy: -97.029126 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -13.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -132.198608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.198608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.198608 (E_RNA) where: Base-Base interactions energy: -59.911 where: short stacking energy: -44.542 Base-Backbone interact. energy: -0.104 local terms energy: -72.183952 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -5.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -122.853271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.853271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.853271 (E_RNA) where: Base-Base interactions energy: -46.572 where: short stacking energy: -46.355 Base-Backbone interact. energy: -0.178 local terms energy: -76.103535 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -5.613 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: 1 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -130.627751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.627751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.627751 (E_RNA) where: Base-Base interactions energy: -65.805 where: short stacking energy: -50.237 Base-Backbone interact. energy: -0.456 local terms energy: -64.367081 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -13.787 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -6.659 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: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -90.197979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.197979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.197979 (E_RNA) where: Base-Base interactions energy: -43.504 where: short stacking energy: -19.857 Base-Backbone interact. energy: -0.952 local terms energy: -45.741459 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -10.486 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: 7.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -290.305028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.305028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.305028 (E_RNA) where: Base-Base interactions energy: -180.782 where: short stacking energy: -93.703 Base-Backbone interact. energy: -0.919 local terms energy: -108.603543 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -16.182 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: 2, replica: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -311.502975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.502975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.502975 (E_RNA) where: Base-Base interactions energy: -203.200 where: short stacking energy: -98.637 Base-Backbone interact. energy: -0.531 local terms energy: -107.771100 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -27.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -236.952313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.952313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.952313 (E_RNA) where: Base-Base interactions energy: -145.940 where: short stacking energy: -84.313 Base-Backbone interact. energy: -0.199 local terms energy: -90.812886 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -15.753 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: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -218.971374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.971374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.971374 (E_RNA) where: Base-Base interactions energy: -124.165 where: short stacking energy: -77.556 Base-Backbone interact. energy: -0.298 local terms energy: -94.508069 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -17.468 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: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -201.514965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.514965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.514965 (E_RNA) where: Base-Base interactions energy: -110.710 where: short stacking energy: -70.173 Base-Backbone interact. energy: -1.706 local terms energy: -89.098989 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -17.588 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: 8 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -196.899522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.899522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.899522 (E_RNA) where: Base-Base interactions energy: -113.683 where: short stacking energy: -61.328 Base-Backbone interact. energy: -0.058 local terms energy: -83.158531 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -17.130 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -11.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -120.599267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.599267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.599267 (E_RNA) where: Base-Base interactions energy: -51.528 where: short stacking energy: -52.202 Base-Backbone interact. energy: 0.662 local terms energy: -69.732866 where: bonds (distance) C4'-P energy: -14.150 bonds (distance) P-C4' energy: -15.575 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -5.684 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: 8, replica: 2 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -114.185235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.185235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.185235 (E_RNA) where: Base-Base interactions energy: -48.840 where: short stacking energy: -44.889 Base-Backbone interact. energy: -0.216 local terms energy: -65.129228 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -11.754 flat angles P-C4'-P energy: -9.849 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: 9, replica: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -120.656319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.656319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.656319 (E_RNA) where: Base-Base interactions energy: -53.247 where: short stacking energy: -36.577 Base-Backbone interact. energy: -0.366 local terms energy: -67.043094 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: -2.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -98.237690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.237690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.237690 (E_RNA) where: Base-Base interactions energy: -29.061 where: short stacking energy: -28.565 Base-Backbone interact. energy: -0.420 local terms energy: -68.756658 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: 2.217 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: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -285.654553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.654553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.654553 (E_RNA) where: Base-Base interactions energy: -192.057 where: short stacking energy: -96.038 Base-Backbone interact. energy: -0.027 local terms energy: -93.570484 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -7.885 tors. eta vs tors. theta energy: -18.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -235.587366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.587366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.587366 (E_RNA) where: Base-Base interactions energy: -139.072 where: short stacking energy: -90.253 Base-Backbone interact. energy: -0.025 local terms energy: -96.490823 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -21.427 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: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -310.861606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.861606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.861606 (E_RNA) where: Base-Base interactions energy: -201.125 where: short stacking energy: -102.825 Base-Backbone interact. energy: -0.671 local terms energy: -109.065539 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -30.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -227.975586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.975586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.975586 (E_RNA) where: Base-Base interactions energy: -133.543 where: short stacking energy: -84.196 Base-Backbone interact. energy: 4.118 local terms energy: -98.551399 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -23.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -207.870872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.870872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.870872 (E_RNA) where: Base-Base interactions energy: -114.215 where: short stacking energy: -81.136 Base-Backbone interact. energy: -1.031 local terms energy: -92.625362 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -19.661 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: 6, replica: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -186.810256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.810256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.810256 (E_RNA) where: Base-Base interactions energy: -97.011 where: short stacking energy: -52.638 Base-Backbone interact. energy: -0.471 local terms energy: -89.328275 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -11.773 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: 7, replica: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -133.962756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.962756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.962756 (E_RNA) where: Base-Base interactions energy: -55.562 where: short stacking energy: -50.673 Base-Backbone interact. energy: -0.447 local terms energy: -77.953885 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -3.446 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: 9 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -116.282127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.282127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.282127 (E_RNA) where: Base-Base interactions energy: -53.650 where: short stacking energy: -52.036 Base-Backbone interact. energy: -0.111 local terms energy: -62.521072 where: bonds (distance) C4'-P energy: -11.358 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -13.454 flat angles P-C4'-P energy: -9.139 tors. eta vs tors. theta energy: -9.992 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: 2 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -127.695963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.695963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.695963 (E_RNA) where: Base-Base interactions energy: -58.981 where: short stacking energy: -58.981 Base-Backbone interact. energy: -0.060 local terms energy: -68.655321 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: -11.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -116.331692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.331692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.331692 (E_RNA) where: Base-Base interactions energy: -42.657 where: short stacking energy: -34.668 Base-Backbone interact. energy: -0.305 local terms energy: -73.369555 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: 0.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -285.858180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.858180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.858180 (E_RNA) where: Base-Base interactions energy: -183.383 where: short stacking energy: -98.733 Base-Backbone interact. energy: -0.168 local terms energy: -102.307024 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -23.526 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: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -235.970762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.970762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.970762 (E_RNA) where: Base-Base interactions energy: -140.972 where: short stacking energy: -88.736 Base-Backbone interact. energy: -0.082 local terms energy: -94.916476 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -19.304 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: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -311.914211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.914211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.914211 (E_RNA) where: Base-Base interactions energy: -199.804 where: short stacking energy: -95.720 Base-Backbone interact. energy: -0.009 local terms energy: -112.101295 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -30.818 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: 4, replica: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -233.819571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.819571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.819571 (E_RNA) where: Base-Base interactions energy: -142.246 where: short stacking energy: -96.515 Base-Backbone interact. energy: -0.672 local terms energy: -90.901872 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -19.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -214.126670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.126670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.126670 (E_RNA) where: Base-Base interactions energy: -124.573 where: short stacking energy: -65.779 Base-Backbone interact. energy: -0.185 local terms energy: -89.368067 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -17.215 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: 8 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -187.007720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.007720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.007720 (E_RNA) where: Base-Base interactions energy: -97.151 where: short stacking energy: -60.491 Base-Backbone interact. energy: -1.449 local terms energy: -88.408040 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -19.539 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -12.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -154.667875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.667875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.667875 (E_RNA) where: Base-Base interactions energy: -76.453 where: short stacking energy: -42.663 Base-Backbone interact. energy: -0.172 local terms energy: -78.043267 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -12.359 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -13.709 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: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -118.963520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.963520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.963520 (E_RNA) where: Base-Base interactions energy: -52.814 where: short stacking energy: -47.115 Base-Backbone interact. energy: -0.910 local terms energy: -65.238911 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -12.637 flat angles P-C4'-P energy: -8.252 tors. eta vs tors. theta energy: -3.630 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: 9, replica: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -106.804435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.804435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.804435 (E_RNA) where: Base-Base interactions energy: -37.439 where: short stacking energy: -38.124 Base-Backbone interact. energy: -1.039 local terms energy: -68.326544 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -14.976 flat angles P-C4'-P energy: -9.906 tors. eta vs tors. theta energy: -3.297 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: 10, replica: 2 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -108.227879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.227879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.227879 (E_RNA) where: Base-Base interactions energy: -48.948 where: short stacking energy: -42.825 Base-Backbone interact. energy: -0.396 local terms energy: -58.883461 where: bonds (distance) C4'-P energy: -11.198 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -15.164 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: 1.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -285.827394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.827394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.827394 (E_RNA) where: Base-Base interactions energy: -189.711 where: short stacking energy: -94.853 Base-Backbone interact. energy: -0.076 local terms energy: -96.041070 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -25.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -310.722413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.722413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.722413 (E_RNA) where: Base-Base interactions energy: -199.067 where: short stacking energy: -91.770 Base-Backbone interact. energy: -0.678 local terms energy: -110.977485 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -27.480 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: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -223.942614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.942614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.942614 (E_RNA) where: Base-Base interactions energy: -132.540 where: short stacking energy: -82.602 Base-Backbone interact. energy: 0.112 local terms energy: -91.514868 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -15.988 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: 4, replica: 3 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -264.526710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.526710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.526710 (E_RNA) where: Base-Base interactions energy: -166.807 where: short stacking energy: -86.289 Base-Backbone interact. energy: -0.116 local terms energy: -97.604100 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -23.610 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: 5, replica: 4 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -211.801509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.801509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.801509 (E_RNA) where: Base-Base interactions energy: -113.800 where: short stacking energy: -69.681 Base-Backbone interact. energy: -1.819 local terms energy: -96.182668 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -21.120 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -16.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -203.134035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.134035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.134035 (E_RNA) where: Base-Base interactions energy: -114.158 where: short stacking energy: -75.960 Base-Backbone interact. energy: -0.186 local terms energy: -88.790518 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -13.698 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -19.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -127.902620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.902620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.902620 (E_RNA) where: Base-Base interactions energy: -57.090 where: short stacking energy: -50.446 Base-Backbone interact. energy: -1.175 local terms energy: -69.638057 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -14.725 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -5.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -127.559523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.559523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.559523 (E_RNA) where: Base-Base interactions energy: -63.941 where: short stacking energy: -46.439 Base-Backbone interact. energy: -0.099 local terms energy: -63.519809 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -17.448 flat angles P-C4'-P energy: -6.701 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: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -108.132860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.132860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.132860 (E_RNA) where: Base-Base interactions energy: -48.235 where: short stacking energy: -46.323 Base-Backbone interact. energy: -0.310 local terms energy: -59.587942 where: bonds (distance) C4'-P energy: -11.123 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -6.327 tors. eta vs tors. theta energy: -7.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -102.079545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.079545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.079545 (E_RNA) where: Base-Base interactions energy: -44.934 where: short stacking energy: -42.403 Base-Backbone interact. energy: -1.257 local terms energy: -55.888784 where: bonds (distance) C4'-P energy: -13.847 bonds (distance) P-C4' energy: -14.754 flat angles C4'-P-C4' energy: -11.391 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -0.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -315.977584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.977584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.977584 (E_RNA) where: Base-Base interactions energy: -199.935 where: short stacking energy: -93.371 Base-Backbone interact. energy: 0.496 local terms energy: -116.538208 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -30.750 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: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -283.142683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.142683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.142683 (E_RNA) where: Base-Base interactions energy: -179.677 where: short stacking energy: -96.088 Base-Backbone interact. energy: -0.348 local terms energy: -103.117444 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -20.953 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: 3, replica: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -262.138469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.138469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.138469 (E_RNA) where: Base-Base interactions energy: -161.954 where: short stacking energy: -84.754 Base-Backbone interact. energy: -0.159 local terms energy: -100.026021 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -17.040 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: 4, replica: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -234.478914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.478914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.478914 (E_RNA) where: Base-Base interactions energy: -151.049 where: short stacking energy: -81.562 Base-Backbone interact. energy: -0.243 local terms energy: -83.187311 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -15.503 flat angles P-C4'-P energy: -6.269 tors. eta vs tors. theta energy: -15.172 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: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -221.804497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.804497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.804497 (E_RNA) where: Base-Base interactions energy: -124.954 where: short stacking energy: -81.494 Base-Backbone interact. energy: -0.316 local terms energy: -96.534067 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -21.279 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: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -195.130093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.130093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.130093 (E_RNA) where: Base-Base interactions energy: -109.087 where: short stacking energy: -58.516 Base-Backbone interact. energy: 0.545 local terms energy: -86.587799 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -19.379 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -11.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -130.752445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.752445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.752445 (E_RNA) where: Base-Base interactions energy: -60.947 where: short stacking energy: -43.125 Base-Backbone interact. energy: -0.213 local terms energy: -69.592525 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -14.948 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: 0.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -125.928376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.928376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.928376 (E_RNA) where: Base-Base interactions energy: -55.593 where: short stacking energy: -38.918 Base-Backbone interact. energy: 0.647 local terms energy: -70.983029 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -0.145 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: 9, replica: 2 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -116.866632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.866632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.866632 (E_RNA) where: Base-Base interactions energy: -45.707 where: short stacking energy: -45.707 Base-Backbone interact. energy: 0.105 local terms energy: -71.264174 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -9.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -106.872056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.872056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.872056 (E_RNA) where: Base-Base interactions energy: -41.297 where: short stacking energy: -40.848 Base-Backbone interact. energy: 0.006 local terms energy: -65.581322 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -18.098 flat angles P-C4'-P energy: -12.970 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: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -317.715851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.715851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.715851 (E_RNA) where: Base-Base interactions energy: -208.028 where: short stacking energy: -105.673 Base-Backbone interact. energy: -1.414 local terms energy: -108.274646 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -30.240 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: 3 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -248.716870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.716870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.716870 (E_RNA) where: Base-Base interactions energy: -157.233 where: short stacking energy: -72.186 Base-Backbone interact. energy: -0.131 local terms energy: -91.352993 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -20.526 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: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -265.780733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.780733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.780733 (E_RNA) where: Base-Base interactions energy: -182.603 where: short stacking energy: -94.665 Base-Backbone interact. energy: -0.176 local terms energy: -83.002038 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -8.316 tors. eta vs tors. theta energy: -17.830 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: 4, replica: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -226.290794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.290794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.290794 (E_RNA) where: Base-Base interactions energy: -127.708 where: short stacking energy: -72.056 Base-Backbone interact. energy: -0.189 local terms energy: -98.394579 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -19.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -213.870511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.870511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.870511 (E_RNA) where: Base-Base interactions energy: -121.161 where: short stacking energy: -73.572 Base-Backbone interact. energy: -0.034 local terms energy: -92.674861 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -19.398 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: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -224.289742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.289742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.289742 (E_RNA) where: Base-Base interactions energy: -134.426 where: short stacking energy: -78.883 Base-Backbone interact. energy: -0.027 local terms energy: -89.837350 where: bonds (distance) C4'-P energy: -13.988 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -9.211 tors. eta vs tors. theta energy: -23.138 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: 7, replica: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -129.635791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.635791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.635791 (E_RNA) where: Base-Base interactions energy: -47.851 where: short stacking energy: -47.851 Base-Backbone interact. energy: -0.114 local terms energy: -81.670714 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -13.630 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -9.117 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: 2 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -133.108557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.108557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.108557 (E_RNA) where: Base-Base interactions energy: -63.816 where: short stacking energy: -60.702 Base-Backbone interact. energy: -1.053 local terms energy: -68.240019 where: bonds (distance) C4'-P energy: -10.405 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -9.049 tors. eta vs tors. theta energy: -13.328 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: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -118.343060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.343060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.343060 (E_RNA) where: Base-Base interactions energy: -49.794 where: short stacking energy: -39.135 Base-Backbone interact. energy: 0.133 local terms energy: -68.681689 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -13.481 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -2.440 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: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -131.197384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.197384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.197384 (E_RNA) where: Base-Base interactions energy: -56.364 where: short stacking energy: -53.332 Base-Backbone interact. energy: -0.320 local terms energy: -74.513611 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -19.228 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -7.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -318.604623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.604623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.604623 (E_RNA) where: Base-Base interactions energy: -204.387 where: short stacking energy: -104.719 Base-Backbone interact. energy: -0.003 local terms energy: -114.214774 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -20.857 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -30.726 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: 40 Temperature: 0.950000 Total energy: -269.433878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.433878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.433878 (E_RNA) where: Base-Base interactions energy: -166.965 where: short stacking energy: -85.208 Base-Backbone interact. energy: -0.290 local terms energy: -102.178359 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -20.219 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -27.224 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: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -259.683440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.683440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.683440 (E_RNA) where: Base-Base interactions energy: -165.630 where: short stacking energy: -78.411 Base-Backbone interact. energy: 1.809 local terms energy: -95.862346 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -18.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -233.266264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.266264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.266264 (E_RNA) where: Base-Base interactions energy: -130.126 where: short stacking energy: -83.800 Base-Backbone interact. energy: -0.669 local terms energy: -102.471468 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -22.919 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: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -259.315595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.315595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.315595 (E_RNA) where: Base-Base interactions energy: -164.254 where: short stacking energy: -88.336 Base-Backbone interact. energy: -0.147 local terms energy: -94.914023 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -26.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -209.753172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.753172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.753172 (E_RNA) where: Base-Base interactions energy: -130.813 where: short stacking energy: -77.019 Base-Backbone interact. energy: -0.294 local terms energy: -78.645899 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -13.509 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -15.678 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: 2 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -120.216656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.216656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.216656 (E_RNA) where: Base-Base interactions energy: -49.206 where: short stacking energy: -48.730 Base-Backbone interact. energy: -0.871 local terms energy: -70.140032 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -20.021 flat angles P-C4'-P energy: -4.402 tors. eta vs tors. theta energy: -8.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -122.160289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.160289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.160289 (E_RNA) where: Base-Base interactions energy: -43.030 where: short stacking energy: -42.961 Base-Backbone interact. energy: -1.348 local terms energy: -77.782632 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -6.296 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: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -127.029008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.029008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.029008 (E_RNA) where: Base-Base interactions energy: -47.769 where: short stacking energy: -38.637 Base-Backbone interact. energy: -0.275 local terms energy: -78.984833 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -20.388 flat angles P-C4'-P energy: -13.979 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: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -99.826381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.826381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.826381 (E_RNA) where: Base-Base interactions energy: -30.743 where: short stacking energy: -27.713 Base-Backbone interact. energy: -0.500 local terms energy: -68.583992 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -13.896 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -0.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -313.053324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.053324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.053324 (E_RNA) where: Base-Base interactions energy: -205.191 where: short stacking energy: -107.665 Base-Backbone interact. energy: 0.390 local terms energy: -108.252361 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -30.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -275.689769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.689769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.689769 (E_RNA) where: Base-Base interactions energy: -172.558 where: short stacking energy: -89.777 Base-Backbone interact. energy: -0.294 local terms energy: -102.837602 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -21.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -302.454553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.454553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.454553 (E_RNA) where: Base-Base interactions energy: -197.005 where: short stacking energy: -101.713 Base-Backbone interact. energy: -0.003 local terms energy: -105.446910 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -31.915 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: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -269.180117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.180117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.180117 (E_RNA) where: Base-Base interactions energy: -166.847 where: short stacking energy: -92.058 Base-Backbone interact. energy: 0.085 local terms energy: -102.418209 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -14.190 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -27.632 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: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -209.398546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.398546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.398546 (E_RNA) where: Base-Base interactions energy: -125.027 where: short stacking energy: -67.448 Base-Backbone interact. energy: -0.814 local terms energy: -83.557690 where: bonds (distance) C4'-P energy: -14.712 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -13.153 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: 6, replica: 7 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -217.094169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.094169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.094169 (E_RNA) where: Base-Base interactions energy: -127.899 where: short stacking energy: -77.256 Base-Backbone interact. energy: -0.405 local terms energy: -88.789546 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -17.902 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: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -113.469588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.469588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.469588 (E_RNA) where: Base-Base interactions energy: -50.874 where: short stacking energy: -32.677 Base-Backbone interact. energy: -0.305 local terms energy: -62.289947 where: bonds (distance) C4'-P energy: -11.552 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: 0.812 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: 8, replica: 1 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -125.859252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.859252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.859252 (E_RNA) where: Base-Base interactions energy: -54.909 where: short stacking energy: -54.909 Base-Backbone interact. energy: 1.440 local terms energy: -72.390644 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -3.793 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: 9, replica: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -133.682933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.682933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.682933 (E_RNA) where: Base-Base interactions energy: -65.808 where: short stacking energy: -59.758 Base-Backbone interact. energy: -0.253 local terms energy: -67.621587 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -9.815 flat angles C4'-P-C4' energy: -11.651 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -12.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -111.925743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.925743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.925743 (E_RNA) where: Base-Base interactions energy: -38.337 where: short stacking energy: -38.337 Base-Backbone interact. energy: -0.128 local terms energy: -73.460964 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -18.813 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -0.511 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: 1, replica: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -317.773980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.773980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.773980 (E_RNA) where: Base-Base interactions energy: -211.409 where: short stacking energy: -105.284 Base-Backbone interact. energy: -0.004 local terms energy: -106.361267 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -28.304 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: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -272.209537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.209537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.209537 (E_RNA) where: Base-Base interactions energy: -175.738 where: short stacking energy: -87.009 Base-Backbone interact. energy: 0.429 local terms energy: -96.900696 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -19.832 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: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -286.963455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.963455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.963455 (E_RNA) where: Base-Base interactions energy: -175.460 where: short stacking energy: -101.142 Base-Backbone interact. energy: -0.304 local terms energy: -111.198605 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -31.394 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: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -313.871370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.871370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.871370 (E_RNA) where: Base-Base interactions energy: -199.581 where: short stacking energy: -88.479 Base-Backbone interact. energy: -0.093 local terms energy: -114.197251 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -28.757 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: 7 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -226.255784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.255784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.255784 (E_RNA) where: Base-Base interactions energy: -136.449 where: short stacking energy: -82.271 Base-Backbone interact. energy: 0.697 local terms energy: -90.504107 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -14.846 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -19.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -203.145970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.145970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.145970 (E_RNA) where: Base-Base interactions energy: -117.047 where: short stacking energy: -70.428 Base-Backbone interact. energy: -0.216 local terms energy: -85.883100 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -13.276 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: 7, replica: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -133.035515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.035515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.035515 (E_RNA) where: Base-Base interactions energy: -51.098 where: short stacking energy: -50.535 Base-Backbone interact. energy: -0.126 local terms energy: -81.811142 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -12.091 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: 8, replica: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -112.956388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.956388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.956388 (E_RNA) where: Base-Base interactions energy: -43.710 where: short stacking energy: -40.963 Base-Backbone interact. energy: 1.632 local terms energy: -70.878891 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -1.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -111.079751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.079751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.079751 (E_RNA) where: Base-Base interactions energy: -43.238 where: short stacking energy: -28.577 Base-Backbone interact. energy: 0.632 local terms energy: -68.474248 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: 1.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -103.037225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.037225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.037225 (E_RNA) where: Base-Base interactions energy: -37.701 where: short stacking energy: -32.507 Base-Backbone interact. energy: -0.684 local terms energy: -64.651712 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -11.341 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -0.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -313.300381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.300381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.300381 (E_RNA) where: Base-Base interactions energy: -200.740 where: short stacking energy: -101.631 Base-Backbone interact. energy: -0.534 local terms energy: -112.026509 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -30.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -279.217412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.217412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.217412 (E_RNA) where: Base-Base interactions energy: -178.471 where: short stacking energy: -96.709 Base-Backbone interact. energy: 0.309 local terms energy: -101.055172 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -22.234 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: 3, replica: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -261.503541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.503541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.503541 (E_RNA) where: Base-Base interactions energy: -164.580 where: short stacking energy: -80.298 Base-Backbone interact. energy: 0.482 local terms energy: -97.404825 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -18.565 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: 4, replica: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -308.171769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.171769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.171769 (E_RNA) where: Base-Base interactions energy: -204.165 where: short stacking energy: -98.605 Base-Backbone interact. energy: -0.006 local terms energy: -104.000550 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -32.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -224.567418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.567418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.567418 (E_RNA) where: Base-Base interactions energy: -136.402 where: short stacking energy: -87.023 Base-Backbone interact. energy: -0.764 local terms energy: -87.401117 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -14.250 flat angles C4'-P-C4' energy: -20.580 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -19.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -211.536916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.536916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.536916 (E_RNA) where: Base-Base interactions energy: -126.188 where: short stacking energy: -73.371 Base-Backbone interact. energy: -0.254 local terms energy: -85.095019 where: bonds (distance) C4'-P energy: -14.721 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -14.531 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -16.496 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: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -146.929336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.929336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.929336 (E_RNA) where: Base-Base interactions energy: -76.123 where: short stacking energy: -52.606 Base-Backbone interact. energy: -0.567 local terms energy: -70.238649 where: bonds (distance) C4'-P energy: -10.542 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -8.325 tors. eta vs tors. theta energy: -13.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -130.657728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.657728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.657728 (E_RNA) where: Base-Base interactions energy: -61.952 where: short stacking energy: -47.760 Base-Backbone interact. energy: -0.288 local terms energy: -68.417938 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -13.889 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -4.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -106.010424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.010424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.010424 (E_RNA) where: Base-Base interactions energy: -45.170 where: short stacking energy: -40.176 Base-Backbone interact. energy: 0.069 local terms energy: -60.909105 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -5.050 tors. eta vs tors. theta energy: -1.183 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: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -104.227138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.227138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.227138 (E_RNA) where: Base-Base interactions energy: -35.883 where: short stacking energy: -35.488 Base-Backbone interact. energy: -0.484 local terms energy: -67.860016 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -11.888 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -0.766 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: 1, replica: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -316.041261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.041261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.041261 (E_RNA) where: Base-Base interactions energy: -206.501 where: short stacking energy: -101.528 Base-Backbone interact. energy: -0.726 local terms energy: -108.814635 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -31.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -292.242496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.242496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.242496 (E_RNA) where: Base-Base interactions energy: -186.059 where: short stacking energy: -96.785 Base-Backbone interact. energy: -0.164 local terms energy: -106.019506 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -25.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -310.986442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.986442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.986442 (E_RNA) where: Base-Base interactions energy: -210.976 where: short stacking energy: -93.668 Base-Backbone interact. energy: -0.038 local terms energy: -99.971857 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -21.022 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -27.385 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: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -274.682991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.682991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.682991 (E_RNA) where: Base-Base interactions energy: -175.248 where: short stacking energy: -92.222 Base-Backbone interact. energy: -0.247 local terms energy: -99.187835 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -13.586 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -19.540 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: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -201.583503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.583503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.583503 (E_RNA) where: Base-Base interactions energy: -111.571 where: short stacking energy: -72.233 Base-Backbone interact. energy: -0.302 local terms energy: -89.710252 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -13.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -196.552542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.552542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.552542 (E_RNA) where: Base-Base interactions energy: -112.477 where: short stacking energy: -61.699 Base-Backbone interact. energy: -0.148 local terms energy: -83.928253 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -14.941 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -15.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -132.481782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.481782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.481782 (E_RNA) where: Base-Base interactions energy: -58.801 where: short stacking energy: -42.588 Base-Backbone interact. energy: -0.123 local terms energy: -73.556915 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -16.665 flat angles P-C4'-P energy: -9.021 tors. eta vs tors. theta energy: -8.917 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: 8, replica: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -136.197891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.197891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.197891 (E_RNA) where: Base-Base interactions energy: -70.942 where: short stacking energy: -55.127 Base-Backbone interact. energy: -0.280 local terms energy: -64.975992 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -11.374 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -4.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -113.533851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.533851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.533851 (E_RNA) where: Base-Base interactions energy: -44.494 where: short stacking energy: -41.743 Base-Backbone interact. energy: 0.430 local terms energy: -69.469811 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -8.973 tors. eta vs tors. theta energy: -4.623 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: 2 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -104.190160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.190160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.190160 (E_RNA) where: Base-Base interactions energy: -33.368 where: short stacking energy: -30.073 Base-Backbone interact. energy: 0.883 local terms energy: -71.704872 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -2.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -324.580883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.580883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.580883 (E_RNA) where: Base-Base interactions energy: -206.375 where: short stacking energy: -110.508 Base-Backbone interact. energy: -0.167 local terms energy: -118.038357 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -32.204 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: 8 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -292.108516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.108516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.108516 (E_RNA) where: Base-Base interactions energy: -195.500 where: short stacking energy: -102.191 Base-Backbone interact. energy: -0.501 local terms energy: -96.108042 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -24.971 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: 45 Temperature: 1.000000 Total energy: -320.382147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.382147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.382147 (E_RNA) where: Base-Base interactions energy: -216.285 where: short stacking energy: -101.759 Base-Backbone interact. energy: -0.261 local terms energy: -103.836386 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -29.343 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: 4, replica: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -259.238164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.238164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.238164 (E_RNA) where: Base-Base interactions energy: -178.984 where: short stacking energy: -84.138 Base-Backbone interact. energy: -0.186 local terms energy: -80.067698 where: bonds (distance) C4'-P energy: -11.268 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -17.998 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: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -215.459388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.459388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.459388 (E_RNA) where: Base-Base interactions energy: -125.768 where: short stacking energy: -72.734 Base-Backbone interact. energy: -0.987 local terms energy: -88.704992 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -13.970 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: 45 Temperature: 1.150000 Total energy: -144.575064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.575064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.575064 (E_RNA) where: Base-Base interactions energy: -64.959 where: short stacking energy: -54.647 Base-Backbone interact. energy: -0.376 local terms energy: -79.239473 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -9.008 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: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -187.380439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.380439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.380439 (E_RNA) where: Base-Base interactions energy: -102.675 where: short stacking energy: -57.026 Base-Backbone interact. energy: -0.669 local terms energy: -84.036730 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -15.000 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -14.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -111.255977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.255977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.255977 (E_RNA) where: Base-Base interactions energy: -42.232 where: short stacking energy: -39.647 Base-Backbone interact. energy: -0.351 local terms energy: -68.672757 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -11.363 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: 9, replica: 1 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -122.199018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.199018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.199018 (E_RNA) where: Base-Base interactions energy: -47.745 where: short stacking energy: -47.453 Base-Backbone interact. energy: -0.288 local terms energy: -74.165575 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -3.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -100.980059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.980059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.980059 (E_RNA) where: Base-Base interactions energy: -37.165 where: short stacking energy: -35.205 Base-Backbone interact. energy: 0.879 local terms energy: -64.694075 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -17.589 flat angles P-C4'-P energy: -9.185 tors. eta vs tors. theta energy: -2.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -317.701045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.701045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.701045 (E_RNA) where: Base-Base interactions energy: -206.874 where: short stacking energy: -108.145 Base-Backbone interact. energy: -0.187 local terms energy: -110.639899 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -30.447 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: 6 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -319.373858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.373858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.373858 (E_RNA) where: Base-Base interactions energy: -211.720 where: short stacking energy: -108.528 Base-Backbone interact. energy: -0.240 local terms energy: -107.413643 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -29.584 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: 3, replica: 3 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -315.644386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.644386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.644386 (E_RNA) where: Base-Base interactions energy: -208.782 where: short stacking energy: -96.391 Base-Backbone interact. energy: -0.009 local terms energy: -106.853051 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -30.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -281.943931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.943931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.943931 (E_RNA) where: Base-Base interactions energy: -177.364 where: short stacking energy: -90.310 Base-Backbone interact. energy: -0.493 local terms energy: -104.086289 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -24.259 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: 5, replica: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -215.227666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.227666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.227666 (E_RNA) where: Base-Base interactions energy: -124.390 where: short stacking energy: -69.596 Base-Backbone interact. energy: -0.278 local terms energy: -90.559396 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -18.745 flat angles P-C4'-P energy: -13.436 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: 6, replica: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -153.951371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.951371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.951371 (E_RNA) where: Base-Base interactions energy: -63.197 where: short stacking energy: -44.826 Base-Backbone interact. energy: -0.161 local terms energy: -90.593004 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -13.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -203.401675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.401675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.401675 (E_RNA) where: Base-Base interactions energy: -116.679 where: short stacking energy: -64.170 Base-Backbone interact. energy: -0.140 local terms energy: -86.582233 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -5.934 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: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -139.745211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.745211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.745211 (E_RNA) where: Base-Base interactions energy: -68.410 where: short stacking energy: -36.475 Base-Backbone interact. energy: -0.517 local terms energy: -70.818941 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -18.190 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: 0.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -126.827338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.827338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.827338 (E_RNA) where: Base-Base interactions energy: -55.218 where: short stacking energy: -54.665 Base-Backbone interact. energy: 0.509 local terms energy: -72.118489 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -6.133 tors. eta vs tors. theta energy: -5.125 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: 10, replica: 1 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -114.883682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.883682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.883682 (E_RNA) where: Base-Base interactions energy: -41.215 where: short stacking energy: -27.461 Base-Backbone interact. energy: -0.645 local terms energy: -73.023099 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -18.482 flat angles P-C4'-P energy: -16.370 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: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -314.600370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.600370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.600370 (E_RNA) where: Base-Base interactions energy: -211.142 where: short stacking energy: -99.166 Base-Backbone interact. energy: -1.138 local terms energy: -102.320095 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -28.165 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: 2, replica: 6 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -316.739173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.739173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.739173 (E_RNA) where: Base-Base interactions energy: -204.002 where: short stacking energy: -108.338 Base-Backbone interact. energy: -0.036 local terms energy: -112.700484 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -31.869 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: 47 Temperature: 1.000000 Total energy: -315.344436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.344436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.344436 (E_RNA) where: Base-Base interactions energy: -207.871 where: short stacking energy: -101.937 Base-Backbone interact. energy: -0.810 local terms energy: -106.662811 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -29.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -278.066201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.066201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.066201 (E_RNA) where: Base-Base interactions energy: -181.188 where: short stacking energy: -88.812 Base-Backbone interact. energy: -0.435 local terms energy: -96.442735 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -20.185 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -21.827 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: 5, replica: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -217.758023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.758023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.758023 (E_RNA) where: Base-Base interactions energy: -132.012 where: short stacking energy: -73.596 Base-Backbone interact. energy: -1.018 local terms energy: -84.727239 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -11.126 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -16.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -210.837559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.837559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.837559 (E_RNA) where: Base-Base interactions energy: -118.645 where: short stacking energy: -74.335 Base-Backbone interact. energy: -0.703 local terms energy: -91.490478 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -19.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -125.586325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.586325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.586325 (E_RNA) where: Base-Base interactions energy: -52.811 where: short stacking energy: -51.678 Base-Backbone interact. energy: -0.021 local terms energy: -72.754762 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -14.365 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -8.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -126.660448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.660448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.660448 (E_RNA) where: Base-Base interactions energy: -49.525 where: short stacking energy: -49.525 Base-Backbone interact. energy: -0.003 local terms energy: -77.132372 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -6.759 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: 2 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -132.262885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.262885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.262885 (E_RNA) where: Base-Base interactions energy: -60.306 where: short stacking energy: -32.830 Base-Backbone interact. energy: -0.204 local terms energy: -71.752724 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -0.621 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: 10, replica: 1 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -118.343231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.343231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.343231 (E_RNA) where: Base-Base interactions energy: -51.024 where: short stacking energy: -50.206 Base-Backbone interact. energy: 0.260 local terms energy: -67.578922 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -3.844 tors. eta vs tors. theta energy: -6.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -320.980119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.980119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.980119 (E_RNA) where: Base-Base interactions energy: -209.145 where: short stacking energy: -105.882 Base-Backbone interact. energy: -0.595 local terms energy: -111.240074 where: bonds (distance) C4'-P energy: -13.029 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -18.786 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: 2, replica: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -307.994145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.994145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.994145 (E_RNA) where: Base-Base interactions energy: -201.959 where: short stacking energy: -97.279 Base-Backbone interact. energy: 1.246 local terms energy: -107.281537 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -29.547 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: 3 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -306.548562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.548562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.548562 (E_RNA) where: Base-Base interactions energy: -192.171 where: short stacking energy: -91.432 Base-Backbone interact. energy: -0.359 local terms energy: -114.019058 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -28.468 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: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -283.160500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.160500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.160500 (E_RNA) where: Base-Base interactions energy: -184.525 where: short stacking energy: -95.472 Base-Backbone interact. energy: -1.164 local terms energy: -97.472210 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -15.205 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -23.404 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: 4 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -223.330298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.330298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.330298 (E_RNA) where: Base-Base interactions energy: -131.366 where: short stacking energy: -82.996 Base-Backbone interact. energy: -0.046 local terms energy: -91.918478 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: -19.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -192.971112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.971112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.971112 (E_RNA) where: Base-Base interactions energy: -113.241 where: short stacking energy: -64.363 Base-Backbone interact. energy: -0.022 local terms energy: -79.707732 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -21.002 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -11.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -132.822998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.822998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.822998 (E_RNA) where: Base-Base interactions energy: -53.962 where: short stacking energy: -53.962 Base-Backbone interact. energy: -0.144 local terms energy: -78.716947 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -5.731 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: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -116.858662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.858662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.858662 (E_RNA) where: Base-Base interactions energy: -59.363 where: short stacking energy: -44.445 Base-Backbone interact. energy: -0.342 local terms energy: -57.153862 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -13.035 flat angles P-C4'-P energy: -6.178 tors. eta vs tors. theta energy: 0.258 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: 1 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -120.539696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.539696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.539696 (E_RNA) where: Base-Base interactions energy: -57.838 where: short stacking energy: -42.300 Base-Backbone interact. energy: -0.462 local terms energy: -62.240435 where: bonds (distance) C4'-P energy: -13.958 bonds (distance) P-C4' energy: -11.300 flat angles C4'-P-C4' energy: -18.611 flat angles P-C4'-P energy: -9.305 tors. eta vs tors. theta energy: -9.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -107.644113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.644113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.644113 (E_RNA) where: Base-Base interactions energy: -47.092 where: short stacking energy: -42.928 Base-Backbone interact. energy: -0.161 local terms energy: -60.391702 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -12.345 flat angles C4'-P-C4' energy: -12.669 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -3.502 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: 1, replica: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -317.279848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.279848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.279848 (E_RNA) where: Base-Base interactions energy: -200.090 where: short stacking energy: -108.765 Base-Backbone interact. energy: -0.160 local terms energy: -117.029013 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -31.197 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: 2, replica: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -290.059667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.059667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.059667 (E_RNA) where: Base-Base interactions energy: -191.026 where: short stacking energy: -90.639 Base-Backbone interact. energy: -0.455 local terms energy: -98.578093 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -25.584 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: 3, replica: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -307.573913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.573913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.573913 (E_RNA) where: Base-Base interactions energy: -208.471 where: short stacking energy: -99.312 Base-Backbone interact. energy: -0.978 local terms energy: -98.125103 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -26.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -282.566331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.566331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.566331 (E_RNA) where: Base-Base interactions energy: -182.267 where: short stacking energy: -86.886 Base-Backbone interact. energy: -0.963 local terms energy: -99.336508 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -20.283 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -25.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -237.511139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.511139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.511139 (E_RNA) where: Base-Base interactions energy: -142.383 where: short stacking energy: -78.478 Base-Backbone interact. energy: -1.843 local terms energy: -93.284896 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -17.085 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -23.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -142.797116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.797116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.797116 (E_RNA) where: Base-Base interactions energy: -63.197 where: short stacking energy: -63.197 Base-Backbone interact. energy: -0.286 local terms energy: -79.313614 where: bonds (distance) C4'-P energy: -13.490 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -14.301 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: 7, replica: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -180.011903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.011903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.011903 (E_RNA) where: Base-Base interactions energy: -114.072 where: short stacking energy: -60.622 Base-Backbone interact. energy: -0.368 local terms energy: -65.571942 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -15.387 flat angles P-C4'-P energy: -6.375 tors. eta vs tors. theta energy: -5.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -130.706287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.706287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.706287 (E_RNA) where: Base-Base interactions energy: -58.508 where: short stacking energy: -57.286 Base-Backbone interact. energy: -0.430 local terms energy: -71.768540 where: bonds (distance) C4'-P energy: -12.074 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -5.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -109.660935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.660935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.660935 (E_RNA) where: Base-Base interactions energy: -39.772 where: short stacking energy: -39.772 Base-Backbone interact. energy: -0.230 local terms energy: -69.658944 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -8.813 tors. eta vs tors. theta energy: -2.282 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: 10, replica: 2 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -120.531339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.531339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.531339 (E_RNA) where: Base-Base interactions energy: -47.259 where: short stacking energy: -42.471 Base-Backbone interact. energy: -0.891 local terms energy: -72.381326 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -14.668 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -6.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -320.215607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.215607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.215607 (E_RNA) where: Base-Base interactions energy: -202.647 where: short stacking energy: -102.328 Base-Backbone interact. energy: -0.169 local terms energy: -117.399073 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -34.338 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: 2, replica: 3 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -300.536549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.536549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.536549 (E_RNA) where: Base-Base interactions energy: -196.110 where: short stacking energy: -92.738 Base-Backbone interact. energy: -1.476 local terms energy: -102.949740 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -27.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -310.581720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.581720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.581720 (E_RNA) where: Base-Base interactions energy: -199.553 where: short stacking energy: -97.567 Base-Backbone interact. energy: -0.834 local terms energy: -110.194405 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -21.320 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -25.344 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: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -274.165427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.165427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.165427 (E_RNA) where: Base-Base interactions energy: -173.818 where: short stacking energy: -84.461 Base-Backbone interact. energy: -0.575 local terms energy: -99.772993 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -23.767 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: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -274.608187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.608187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.608187 (E_RNA) where: Base-Base interactions energy: -178.778 where: short stacking energy: -84.815 Base-Backbone interact. energy: -0.183 local terms energy: -95.646566 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -19.824 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: 10 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -136.425547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.425547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.425547 (E_RNA) where: Base-Base interactions energy: -63.054 where: short stacking energy: -37.513 Base-Backbone interact. energy: -0.745 local terms energy: -72.625941 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -15.524 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -10.962 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: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -184.803558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.803558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.803558 (E_RNA) where: Base-Base interactions energy: -114.656 where: short stacking energy: -65.155 Base-Backbone interact. energy: -1.053 local terms energy: -69.094229 where: bonds (distance) C4'-P energy: -10.664 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -18.005 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -11.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -130.668690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.668690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.668690 (E_RNA) where: Base-Base interactions energy: -60.381 where: short stacking energy: -60.381 Base-Backbone interact. energy: -0.189 local terms energy: -70.098652 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -14.263 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -5.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -115.817313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.817313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.817313 (E_RNA) where: Base-Base interactions energy: -54.747 where: short stacking energy: -35.243 Base-Backbone interact. energy: 1.782 local terms energy: -62.852767 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -16.535 flat angles P-C4'-P energy: -7.453 tors. eta vs tors. theta energy: -0.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -103.190310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.190310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.190310 (E_RNA) where: Base-Base interactions energy: -41.891 where: short stacking energy: -35.925 Base-Backbone interact. energy: 0.264 local terms energy: -61.563251 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -15.234 flat angles P-C4'-P energy: -5.951 tors. eta vs tors. theta energy: -2.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -319.716247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.716247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.716247 (E_RNA) where: Base-Base interactions energy: -203.907 where: short stacking energy: -98.409 Base-Backbone interact. energy: -0.717 local terms energy: -115.091805 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -30.991 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: 2, replica: 3 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -334.635866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.635866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.635866 (E_RNA) where: Base-Base interactions energy: -219.375 where: short stacking energy: -104.861 Base-Backbone interact. energy: -0.283 local terms energy: -114.978256 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -20.032 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -32.045 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: 3, replica: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -305.763295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.763295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.763295 (E_RNA) where: Base-Base interactions energy: -192.230 where: short stacking energy: -97.298 Base-Backbone interact. energy: -1.930 local terms energy: -111.603679 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -26.484 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: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -282.712167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.712167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.712167 (E_RNA) where: Base-Base interactions energy: -183.649 where: short stacking energy: -87.040 Base-Backbone interact. energy: -0.158 local terms energy: -98.904934 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -18.944 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -28.162 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: 5, replica: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -270.532555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.532555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.532555 (E_RNA) where: Base-Base interactions energy: -178.563 where: short stacking energy: -85.954 Base-Backbone interact. energy: -0.507 local terms energy: -91.462078 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -17.482 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -8.595 tors. eta vs tors. theta energy: -25.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -217.751893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.751893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.751893 (E_RNA) where: Base-Base interactions energy: -132.868 where: short stacking energy: -72.137 Base-Backbone interact. energy: -0.207 local terms energy: -84.676513 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -18.869 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: 7, replica: 10 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -138.543021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.543021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.543021 (E_RNA) where: Base-Base interactions energy: -52.243 where: short stacking energy: -40.016 Base-Backbone interact. energy: -0.669 local terms energy: -85.630534 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -9.499 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: 8, replica: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -133.936816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.936816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.936816 (E_RNA) where: Base-Base interactions energy: -47.953 where: short stacking energy: -47.953 Base-Backbone interact. energy: -0.183 local terms energy: -85.800611 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -8.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -139.350337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.350337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.350337 (E_RNA) where: Base-Base interactions energy: -76.356 where: short stacking energy: -45.178 Base-Backbone interact. energy: -0.282 local terms energy: -62.712083 where: bonds (distance) C4'-P energy: -11.628 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -13.250 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -2.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -114.569930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.569930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.569930 (E_RNA) where: Base-Base interactions energy: -50.045 where: short stacking energy: -50.045 Base-Backbone interact. energy: -0.180 local terms energy: -64.345151 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -9.588 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -4.522 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: 1, replica: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -329.661170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.661170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.661170 (E_RNA) where: Base-Base interactions energy: -216.839 where: short stacking energy: -111.314 Base-Backbone interact. energy: -0.123 local terms energy: -112.699345 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -30.969 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: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -310.583662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.583662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.583662 (E_RNA) where: Base-Base interactions energy: -199.646 where: short stacking energy: -101.930 Base-Backbone interact. energy: -0.432 local terms energy: -110.505685 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -16.832 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -30.684 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: 3, replica: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -311.187016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.187016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.187016 (E_RNA) where: Base-Base interactions energy: -201.221 where: short stacking energy: -97.658 Base-Backbone interact. energy: -0.125 local terms energy: -109.841380 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -21.012 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -26.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -291.250955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.250955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.250955 (E_RNA) where: Base-Base interactions energy: -193.917 where: short stacking energy: -100.144 Base-Backbone interact. energy: -0.137 local terms energy: -97.197306 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -25.057 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: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -260.363689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.363689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.363689 (E_RNA) where: Base-Base interactions energy: -170.059 where: short stacking energy: -87.328 Base-Backbone interact. energy: -0.210 local terms energy: -90.095200 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -18.861 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: 7 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -206.663924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.663924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.663924 (E_RNA) where: Base-Base interactions energy: -120.524 where: short stacking energy: -76.141 Base-Backbone interact. energy: -0.205 local terms energy: -85.934868 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -17.874 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: 10 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -123.551441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.551441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.551441 (E_RNA) where: Base-Base interactions energy: -49.590 where: short stacking energy: -39.341 Base-Backbone interact. energy: -0.052 local terms energy: -73.909127 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -15.626 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -7.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -122.604210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.604210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.604210 (E_RNA) where: Base-Base interactions energy: -48.295 where: short stacking energy: -48.295 Base-Backbone interact. energy: -0.272 local terms energy: -74.037774 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -4.219 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: 9, replica: 1 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -118.321726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.321726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.321726 (E_RNA) where: Base-Base interactions energy: -41.751 where: short stacking energy: -30.278 Base-Backbone interact. energy: -0.221 local terms energy: -76.349712 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -15.525 flat angles P-C4'-P energy: -14.647 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: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -104.768625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.768625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.768625 (E_RNA) where: Base-Base interactions energy: -34.464 where: short stacking energy: -22.693 Base-Backbone interact. energy: -0.337 local terms energy: -69.967834 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: 1.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -336.141825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.141825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.141825 (E_RNA) where: Base-Base interactions energy: -221.912 where: short stacking energy: -115.645 Base-Backbone interact. energy: -0.004 local terms energy: -114.225932 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -34.762 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: 2, replica: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -313.541894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.541894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.541894 (E_RNA) where: Base-Base interactions energy: -201.390 where: short stacking energy: -103.380 Base-Backbone interact. energy: -0.004 local terms energy: -112.148351 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -29.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -305.012850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.012850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.012850 (E_RNA) where: Base-Base interactions energy: -199.596 where: short stacking energy: -100.171 Base-Backbone interact. energy: -0.630 local terms energy: -104.787583 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -27.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -263.213664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.213664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.213664 (E_RNA) where: Base-Base interactions energy: -169.474 where: short stacking energy: -84.412 Base-Backbone interact. energy: -1.200 local terms energy: -92.540288 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -19.792 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -20.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -266.417109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.417109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.417109 (E_RNA) where: Base-Base interactions energy: -177.919 where: short stacking energy: -84.884 Base-Backbone interact. energy: -0.205 local terms energy: -88.292453 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -12.894 flat angles C4'-P-C4' energy: -16.251 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -23.208 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: 53 Temperature: 1.150000 Total energy: -204.725047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.725047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.725047 (E_RNA) where: Base-Base interactions energy: -118.142 where: short stacking energy: -66.339 Base-Backbone interact. energy: -0.438 local terms energy: -86.145296 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -8.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -135.041149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.041149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.041149 (E_RNA) where: Base-Base interactions energy: -66.682 where: short stacking energy: -45.387 Base-Backbone interact. energy: -0.432 local terms energy: -67.927538 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -7.731 tors. eta vs tors. theta energy: -3.013 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: 1 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -120.662766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.662766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.662766 (E_RNA) where: Base-Base interactions energy: -53.438 where: short stacking energy: -52.074 Base-Backbone interact. energy: 1.236 local terms energy: -68.460576 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: -6.612 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: 9, replica: 2 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -111.517746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.517746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.517746 (E_RNA) where: Base-Base interactions energy: -48.572 where: short stacking energy: -46.161 Base-Backbone interact. energy: 0.378 local terms energy: -63.323783 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -10.915 flat angles P-C4'-P energy: -7.555 tors. eta vs tors. theta energy: -5.558 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: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -109.337797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.337797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.337797 (E_RNA) where: Base-Base interactions energy: -45.771 where: short stacking energy: -43.295 Base-Backbone interact. energy: -0.214 local terms energy: -63.352335 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -13.038 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: 0.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -329.557640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.557640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.557640 (E_RNA) where: Base-Base interactions energy: -213.319 where: short stacking energy: -110.969 Base-Backbone interact. energy: -0.579 local terms energy: -115.659335 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -31.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -326.866432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.866432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.866432 (E_RNA) where: Base-Base interactions energy: -215.758 where: short stacking energy: -100.713 Base-Backbone interact. energy: -1.061 local terms energy: -110.047737 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -33.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -302.306492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.306492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.306492 (E_RNA) where: Base-Base interactions energy: -207.671 where: short stacking energy: -94.284 Base-Backbone interact. energy: 0.200 local terms energy: -94.835846 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -23.522 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: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -268.100818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.100818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.100818 (E_RNA) where: Base-Base interactions energy: -171.652 where: short stacking energy: -84.174 Base-Backbone interact. energy: -0.290 local terms energy: -96.158327 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -19.235 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -20.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -258.268758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.268758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.268758 (E_RNA) where: Base-Base interactions energy: -164.698 where: short stacking energy: -93.805 Base-Backbone interact. energy: -0.092 local terms energy: -93.478692 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -16.175 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -23.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -202.224925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.224925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.224925 (E_RNA) where: Base-Base interactions energy: -116.486 where: short stacking energy: -68.549 Base-Backbone interact. energy: -0.130 local terms energy: -85.609113 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -12.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -140.638331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.638331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.638331 (E_RNA) where: Base-Base interactions energy: -71.290 where: short stacking energy: -63.554 Base-Backbone interact. energy: 0.836 local terms energy: -70.183861 where: bonds (distance) C4'-P energy: -13.922 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -8.782 tors. eta vs tors. theta energy: -9.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -138.235446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.235446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.235446 (E_RNA) where: Base-Base interactions energy: -68.889 where: short stacking energy: -41.333 Base-Backbone interact. energy: -0.095 local terms energy: -69.251359 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -1.171 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: 9, replica: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -111.242104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.242104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.242104 (E_RNA) where: Base-Base interactions energy: -50.819 where: short stacking energy: -50.027 Base-Backbone interact. energy: -0.143 local terms energy: -60.280268 where: bonds (distance) C4'-P energy: -11.033 bonds (distance) P-C4' energy: -10.924 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -12.244 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: 10, replica: 2 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -112.737790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.737790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.737790 (E_RNA) where: Base-Base interactions energy: -45.176 where: short stacking energy: -44.158 Base-Backbone interact. energy: -0.071 local terms energy: -67.491563 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -14.106 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -7.143 tors. eta vs tors. theta energy: -8.193 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: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -319.072431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.072431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.072431 (E_RNA) where: Base-Base interactions energy: -210.541 where: short stacking energy: -106.938 Base-Backbone interact. energy: -0.007 local terms energy: -108.525116 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -28.539 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: 3 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -324.664763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.664763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.664763 (E_RNA) where: Base-Base interactions energy: -211.568 where: short stacking energy: -100.877 Base-Backbone interact. energy: -0.606 local terms energy: -112.491204 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -18.788 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -34.370 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: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -301.211206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.211206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.211206 (E_RNA) where: Base-Base interactions energy: -192.202 where: short stacking energy: -110.752 Base-Backbone interact. energy: -0.872 local terms energy: -108.137114 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -19.144 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: 4, replica: 4 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -267.176168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.176168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.176168 (E_RNA) where: Base-Base interactions energy: -172.909 where: short stacking energy: -75.019 Base-Backbone interact. energy: -0.248 local terms energy: -94.019544 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -18.017 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: 5 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -255.773575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.773575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.773575 (E_RNA) where: Base-Base interactions energy: -168.919 where: short stacking energy: -88.390 Base-Backbone interact. energy: -1.480 local terms energy: -85.374401 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -18.642 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -19.041 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: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -217.252881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.252881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.252881 (E_RNA) where: Base-Base interactions energy: -127.895 where: short stacking energy: -82.206 Base-Backbone interact. energy: 0.134 local terms energy: -89.492417 where: bonds (distance) C4'-P energy: -14.129 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -20.670 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: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -116.415989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.415989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.415989 (E_RNA) where: Base-Base interactions energy: -48.359 where: short stacking energy: -45.516 Base-Backbone interact. energy: 0.439 local terms energy: -68.496372 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -2.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -114.739310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.739310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.739310 (E_RNA) where: Base-Base interactions energy: -42.683 where: short stacking energy: -42.025 Base-Backbone interact. energy: -0.238 local terms energy: -71.818436 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -19.733 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -2.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -131.269312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.269312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.269312 (E_RNA) where: Base-Base interactions energy: -46.429 where: short stacking energy: -46.429 Base-Backbone interact. energy: -1.613 local terms energy: -83.227963 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -6.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -105.126357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.126357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.126357 (E_RNA) where: Base-Base interactions energy: -39.267 where: short stacking energy: -39.168 Base-Backbone interact. energy: 2.736 local terms energy: -68.594624 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -14.211 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -0.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -321.833256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.833256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.833256 (E_RNA) where: Base-Base interactions energy: -213.397 where: short stacking energy: -98.030 Base-Backbone interact. energy: -0.200 local terms energy: -108.236000 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -25.494 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: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -317.637216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.637216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.637216 (E_RNA) where: Base-Base interactions energy: -205.121 where: short stacking energy: -98.076 Base-Backbone interact. energy: -0.551 local terms energy: -111.965268 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -30.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -300.068164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.068164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.068164 (E_RNA) where: Base-Base interactions energy: -200.814 where: short stacking energy: -100.015 Base-Backbone interact. energy: -1.057 local terms energy: -98.197345 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -26.461 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: 4, replica: 4 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -288.986680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.986680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.986680 (E_RNA) where: Base-Base interactions energy: -184.758 where: short stacking energy: -93.302 Base-Backbone interact. energy: -2.202 local terms energy: -102.026317 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -23.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -221.600342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.600342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.600342 (E_RNA) where: Base-Base interactions energy: -134.842 where: short stacking energy: -84.957 Base-Backbone interact. energy: 1.375 local terms energy: -88.132731 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -14.784 flat angles C4'-P-C4' energy: -16.703 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -19.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -216.548473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.548473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.548473 (E_RNA) where: Base-Base interactions energy: -143.534 where: short stacking energy: -69.612 Base-Backbone interact. energy: -0.208 local terms energy: -72.806803 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -10.673 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -7.161 tors. eta vs tors. theta energy: -10.701 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: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -122.703095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.703095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.703095 (E_RNA) where: Base-Base interactions energy: -48.168 where: short stacking energy: -39.158 Base-Backbone interact. energy: -0.494 local terms energy: -74.040901 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -14.116 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -8.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -121.274070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.274070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.274070 (E_RNA) where: Base-Base interactions energy: -50.461 where: short stacking energy: -40.752 Base-Backbone interact. energy: 1.005 local terms energy: -71.818123 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -16.288 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -2.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -117.760596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.760596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.760596 (E_RNA) where: Base-Base interactions energy: -36.729 where: short stacking energy: -30.981 Base-Backbone interact. energy: -0.377 local terms energy: -80.654740 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -8.226 tors. eta vs tors. theta energy: -8.405 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: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -101.726994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.726994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.726994 (E_RNA) where: Base-Base interactions energy: -40.037 where: short stacking energy: -38.200 Base-Backbone interact. energy: -0.501 local terms energy: -61.189528 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -13.881 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -1.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -303.552127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.552127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.552127 (E_RNA) where: Base-Base interactions energy: -208.211 where: short stacking energy: -94.601 Base-Backbone interact. energy: -0.817 local terms energy: -94.524055 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -19.151 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -21.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -307.953263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.953263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.953263 (E_RNA) where: Base-Base interactions energy: -201.250 where: short stacking energy: -102.537 Base-Backbone interact. energy: -1.884 local terms energy: -104.819422 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -28.526 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: 3, replica: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -314.153280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.153280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.153280 (E_RNA) where: Base-Base interactions energy: -199.895 where: short stacking energy: -97.782 Base-Backbone interact. energy: -1.702 local terms energy: -112.556019 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -18.849 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: 4, replica: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -268.222782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.222782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.222782 (E_RNA) where: Base-Base interactions energy: -168.024 where: short stacking energy: -84.379 Base-Backbone interact. energy: -0.197 local terms energy: -100.001594 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -18.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -228.028220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.028220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.028220 (E_RNA) where: Base-Base interactions energy: -135.035 where: short stacking energy: -82.757 Base-Backbone interact. energy: -0.020 local terms energy: -92.973820 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -20.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -177.216543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.216543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.216543 (E_RNA) where: Base-Base interactions energy: -98.624 where: short stacking energy: -59.662 Base-Backbone interact. energy: -0.102 local terms energy: -78.489657 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -4.048 tors. eta vs tors. theta energy: -13.467 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: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -164.054003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.054003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.054003 (E_RNA) where: Base-Base interactions energy: -91.251 where: short stacking energy: -53.233 Base-Backbone interact. energy: -0.458 local terms energy: -72.345481 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -10.585 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: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -128.596551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.596551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.596551 (E_RNA) where: Base-Base interactions energy: -61.555 where: short stacking energy: -54.319 Base-Backbone interact. energy: -1.104 local terms energy: -65.937169 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -13.314 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: -5.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -117.934413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.934413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.934413 (E_RNA) where: Base-Base interactions energy: -48.758 where: short stacking energy: -36.038 Base-Backbone interact. energy: -0.230 local terms energy: -68.946970 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -6.383 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: 10, replica: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -107.628903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.628903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.628903 (E_RNA) where: Base-Base interactions energy: -51.972 where: short stacking energy: -51.972 Base-Backbone interact. energy: -0.299 local terms energy: -55.358178 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -11.742 flat angles C4'-P-C4' energy: -16.273 flat angles P-C4'-P energy: -6.894 tors. eta vs tors. theta energy: -5.867 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: 1, replica: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -313.706446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.706446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.706446 (E_RNA) where: Base-Base interactions energy: -202.436 where: short stacking energy: -97.203 Base-Backbone interact. energy: -0.814 local terms energy: -110.456346 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -26.372 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: 2, replica: 3 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -320.747649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.747649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.747649 (E_RNA) where: Base-Base interactions energy: -216.835 where: short stacking energy: -105.398 Base-Backbone interact. energy: -0.797 local terms energy: -103.116331 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -32.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -302.141673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.141673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.141673 (E_RNA) where: Base-Base interactions energy: -201.678 where: short stacking energy: -111.166 Base-Backbone interact. energy: -0.297 local terms energy: -100.166928 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -16.767 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -30.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -282.434429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.434429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.434429 (E_RNA) where: Base-Base interactions energy: -190.386 where: short stacking energy: -84.677 Base-Backbone interact. energy: -0.295 local terms energy: -91.753104 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -19.686 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: 7 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -219.190536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.190536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.190536 (E_RNA) where: Base-Base interactions energy: -126.600 where: short stacking energy: -74.871 Base-Backbone interact. energy: -0.541 local terms energy: -92.049643 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -17.900 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -19.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -139.130220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.130220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.130220 (E_RNA) where: Base-Base interactions energy: -70.170 where: short stacking energy: -45.646 Base-Backbone interact. energy: -0.810 local terms energy: -68.150196 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -15.602 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -10.143 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: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -187.732657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.732657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.732657 (E_RNA) where: Base-Base interactions energy: -109.257 where: short stacking energy: -53.221 Base-Backbone interact. energy: -0.196 local terms energy: -78.280242 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -12.477 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: 8, replica: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -119.618914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.618914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.618914 (E_RNA) where: Base-Base interactions energy: -45.585 where: short stacking energy: -45.585 Base-Backbone interact. energy: -0.134 local terms energy: -73.899902 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -6.287 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: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -110.909319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.909319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.909319 (E_RNA) where: Base-Base interactions energy: -41.169 where: short stacking energy: -34.519 Base-Backbone interact. energy: -0.393 local terms energy: -69.347331 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -19.192 flat angles P-C4'-P energy: -3.623 tors. eta vs tors. theta energy: -5.095 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: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -100.289411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.289411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.289411 (E_RNA) where: Base-Base interactions energy: -33.934 where: short stacking energy: -33.741 Base-Backbone interact. energy: 0.435 local terms energy: -66.789986 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -14.761 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -8.914 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: 1, replica: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -309.801591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.801591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.801591 (E_RNA) where: Base-Base interactions energy: -207.936 where: short stacking energy: -99.699 Base-Backbone interact. energy: 0.238 local terms energy: -102.103097 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -21.891 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -23.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -322.194091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.194091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.194091 (E_RNA) where: Base-Base interactions energy: -216.465 where: short stacking energy: -110.591 Base-Backbone interact. energy: -0.084 local terms energy: -105.644869 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -32.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -297.854534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.854534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.854534 (E_RNA) where: Base-Base interactions energy: -195.553 where: short stacking energy: -100.431 Base-Backbone interact. energy: -0.122 local terms energy: -102.179079 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -29.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -288.741846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.741846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.741846 (E_RNA) where: Base-Base interactions energy: -184.097 where: short stacking energy: -94.653 Base-Backbone interact. energy: -0.611 local terms energy: -104.032983 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -28.054 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: 7 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -214.782593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.782593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.782593 (E_RNA) where: Base-Base interactions energy: -133.655 where: short stacking energy: -80.023 Base-Backbone interact. energy: -0.115 local terms energy: -81.011856 where: bonds (distance) C4'-P energy: -11.848 bonds (distance) P-C4' energy: -15.616 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -16.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -185.012460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.012460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.012460 (E_RNA) where: Base-Base interactions energy: -96.104 where: short stacking energy: -64.250 Base-Backbone interact. energy: -0.188 local terms energy: -88.720842 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -19.920 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -15.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -127.882080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.882080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.882080 (E_RNA) where: Base-Base interactions energy: -50.494 where: short stacking energy: -50.494 Base-Backbone interact. energy: -0.257 local terms energy: -77.131269 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -14.594 flat angles C4'-P-C4' energy: -18.166 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -7.488 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: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -122.750516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.750516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.750516 (E_RNA) where: Base-Base interactions energy: -55.314 where: short stacking energy: -51.126 Base-Backbone interact. energy: -0.225 local terms energy: -67.212417 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -10.741 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -5.846 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: 9, replica: 2 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -125.578514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.578514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.578514 (E_RNA) where: Base-Base interactions energy: -46.236 where: short stacking energy: -44.913 Base-Backbone interact. energy: -0.559 local terms energy: -78.783081 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -6.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -114.723279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.723279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.723279 (E_RNA) where: Base-Base interactions energy: -56.803 where: short stacking energy: -55.056 Base-Backbone interact. energy: 0.021 local terms energy: -57.941428 where: bonds (distance) C4'-P energy: -13.035 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -15.041 flat angles P-C4'-P energy: -5.085 tors. eta vs tors. theta energy: -8.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -335.007363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.007363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.007363 (E_RNA) where: Base-Base interactions energy: -217.678 where: short stacking energy: -110.294 Base-Backbone interact. energy: -1.192 local terms energy: -116.137014 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -34.175 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: 2, replica: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -313.709642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.709642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.709642 (E_RNA) where: Base-Base interactions energy: -212.082 where: short stacking energy: -104.063 Base-Backbone interact. energy: -0.015 local terms energy: -101.613411 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -25.906 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: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -298.500553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.500553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.500553 (E_RNA) where: Base-Base interactions energy: -197.478 where: short stacking energy: -96.816 Base-Backbone interact. energy: -0.165 local terms energy: -100.857725 where: bonds (distance) C4'-P energy: -12.477 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -22.823 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: 4, replica: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -299.053705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.053705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.053705 (E_RNA) where: Base-Base interactions energy: -197.353 where: short stacking energy: -97.647 Base-Backbone interact. energy: -0.810 local terms energy: -100.890410 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -27.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -222.086124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.086124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.086124 (E_RNA) where: Base-Base interactions energy: -134.074 where: short stacking energy: -78.876 Base-Backbone interact. energy: -1.844 local terms energy: -86.167782 where: bonds (distance) C4'-P energy: -13.716 bonds (distance) P-C4' energy: -12.899 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -19.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -198.279985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.279985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.279985 (E_RNA) where: Base-Base interactions energy: -121.338 where: short stacking energy: -72.437 Base-Backbone interact. energy: 0.654 local terms energy: -77.595267 where: bonds (distance) C4'-P energy: -13.507 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: -14.399 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: 7, replica: 10 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -139.378624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.378624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.378624 (E_RNA) where: Base-Base interactions energy: -58.385 where: short stacking energy: -39.703 Base-Backbone interact. energy: -0.328 local terms energy: -80.666063 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -21.763 flat angles P-C4'-P energy: -9.049 tors. eta vs tors. theta energy: -9.282 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: 5 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -119.140166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.140166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.140166 (E_RNA) where: Base-Base interactions energy: -48.222 where: short stacking energy: -38.082 Base-Backbone interact. energy: 1.359 local terms energy: -72.277133 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -9.833 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -5.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -116.255545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.255545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.255545 (E_RNA) where: Base-Base interactions energy: -47.824 where: short stacking energy: -45.739 Base-Backbone interact. energy: -0.306 local terms energy: -68.125526 where: bonds (distance) C4'-P energy: -9.417 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -8.392 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: 10, replica: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -99.027986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.027986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.027986 (E_RNA) where: Base-Base interactions energy: -44.899 where: short stacking energy: -44.383 Base-Backbone interact. energy: -0.434 local terms energy: -53.695096 where: bonds (distance) C4'-P energy: -13.023 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -9.077 flat angles P-C4'-P energy: -10.147 tors. eta vs tors. theta energy: -2.582 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: 1, replica: 3 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -331.368663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.368663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.368663 (E_RNA) where: Base-Base interactions energy: -217.722 where: short stacking energy: -103.825 Base-Backbone interact. energy: -0.062 local terms energy: -113.584532 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -33.462 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: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -314.310176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.310176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.310176 (E_RNA) where: Base-Base interactions energy: -205.113 where: short stacking energy: -97.349 Base-Backbone interact. energy: -1.641 local terms energy: -107.556213 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -27.074 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: 4 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -294.905459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.905459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.905459 (E_RNA) where: Base-Base interactions energy: -195.796 where: short stacking energy: -95.419 Base-Backbone interact. energy: -0.230 local terms energy: -98.879526 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -25.940 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: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -296.903214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.903214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.903214 (E_RNA) where: Base-Base interactions energy: -185.517 where: short stacking energy: -102.781 Base-Backbone interact. energy: -0.579 local terms energy: -110.807718 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -30.176 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: 9 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -196.229802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.229802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.229802 (E_RNA) where: Base-Base interactions energy: -113.931 where: short stacking energy: -71.959 Base-Backbone interact. energy: -0.049 local terms energy: -82.249936 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -15.906 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -10.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -205.317305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.317305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.317305 (E_RNA) where: Base-Base interactions energy: -118.128 where: short stacking energy: -74.327 Base-Backbone interact. energy: 0.668 local terms energy: -87.857388 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -12.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -135.731163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.731163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.731163 (E_RNA) where: Base-Base interactions energy: -61.288 where: short stacking energy: -61.288 Base-Backbone interact. energy: -0.151 local terms energy: -74.291846 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -17.414 flat angles P-C4'-P energy: -9.728 tors. eta vs tors. theta energy: -12.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -117.808089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.808089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.808089 (E_RNA) where: Base-Base interactions energy: -41.577 where: short stacking energy: -39.868 Base-Backbone interact. energy: -0.358 local terms energy: -75.872534 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -4.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -114.571255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.571255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.571255 (E_RNA) where: Base-Base interactions energy: -45.306 where: short stacking energy: -45.306 Base-Backbone interact. energy: -0.309 local terms energy: -68.955886 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -4.922 tors. eta vs tors. theta energy: -6.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -123.170523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.170523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.170523 (E_RNA) where: Base-Base interactions energy: -57.141 where: short stacking energy: -38.684 Base-Backbone interact. energy: 0.233 local terms energy: -66.262867 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -1.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -339.241171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.241171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.241171 (E_RNA) where: Base-Base interactions energy: -224.469 where: short stacking energy: -110.218 Base-Backbone interact. energy: -0.020 local terms energy: -114.752281 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -34.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -308.870408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.870408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.870408 (E_RNA) where: Base-Base interactions energy: -200.614 where: short stacking energy: -93.644 Base-Backbone interact. energy: -0.121 local terms energy: -108.135738 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -25.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -308.349076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.349076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.349076 (E_RNA) where: Base-Base interactions energy: -196.854 where: short stacking energy: -93.852 Base-Backbone interact. energy: -0.623 local terms energy: -110.871691 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -31.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -290.692728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.692728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.692728 (E_RNA) where: Base-Base interactions energy: -187.156 where: short stacking energy: -94.149 Base-Backbone interact. energy: -0.267 local terms energy: -103.269703 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -24.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -225.913762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.913762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.913762 (E_RNA) where: Base-Base interactions energy: -141.452 where: short stacking energy: -88.278 Base-Backbone interact. energy: -0.322 local terms energy: -84.140301 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -7.121 tors. eta vs tors. theta energy: -19.934 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: 6, replica: 9 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -198.611873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.611873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.611873 (E_RNA) where: Base-Base interactions energy: -112.837 where: short stacking energy: -74.121 Base-Backbone interact. energy: -0.055 local terms energy: -85.720384 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -16.703 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: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -154.733662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.733662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.733662 (E_RNA) where: Base-Base interactions energy: -70.461 where: short stacking energy: -49.566 Base-Backbone interact. energy: -0.125 local terms energy: -84.147393 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -9.871 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: 62 Temperature: 1.250000 Total energy: -124.859006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.859006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.859006 (E_RNA) where: Base-Base interactions energy: -50.199 where: short stacking energy: -50.599 Base-Backbone interact. energy: -0.206 local terms energy: -74.454102 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -9.453 tors. eta vs tors. theta energy: -6.991 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: 62 Temperature: 1.300000 Total energy: -122.593618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.593618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.593618 (E_RNA) where: Base-Base interactions energy: -53.642 where: short stacking energy: -37.268 Base-Backbone interact. energy: -0.184 local terms energy: -68.767476 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -13.352 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -4.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -116.314787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.314787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.314787 (E_RNA) where: Base-Base interactions energy: -43.625 where: short stacking energy: -37.905 Base-Backbone interact. energy: -0.170 local terms energy: -72.519371 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -6.037 tors. eta vs tors. theta energy: -7.159 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: 1, replica: 3 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -334.608582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.608582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.608582 (E_RNA) where: Base-Base interactions energy: -226.248 where: short stacking energy: -108.534 Base-Backbone interact. energy: -0.001 local terms energy: -108.358966 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -31.862 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: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -311.973156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.973156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.973156 (E_RNA) where: Base-Base interactions energy: -201.807 where: short stacking energy: -100.343 Base-Backbone interact. energy: 0.342 local terms energy: -110.508101 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -17.690 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -30.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -280.924740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.924740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.924740 (E_RNA) where: Base-Base interactions energy: -184.298 where: short stacking energy: -106.694 Base-Backbone interact. energy: -0.650 local terms energy: -95.976558 where: bonds (distance) C4'-P energy: -11.676 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -26.211 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: 4, replica: 4 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -302.127341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.127341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.127341 (E_RNA) where: Base-Base interactions energy: -193.162 where: short stacking energy: -105.199 Base-Backbone interact. energy: -0.890 local terms energy: -108.076034 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -15.932 flat angles C4'-P-C4' energy: -19.617 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -30.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -209.865728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.865728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.865728 (E_RNA) where: Base-Base interactions energy: -123.987 where: short stacking energy: -67.554 Base-Backbone interact. energy: -0.289 local terms energy: -85.589991 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -18.051 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -12.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -194.475276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.475276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.475276 (E_RNA) where: Base-Base interactions energy: -111.917 where: short stacking energy: -65.767 Base-Backbone interact. energy: -0.249 local terms energy: -82.309743 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -15.076 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -10.499 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: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -158.461756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.461756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.461756 (E_RNA) where: Base-Base interactions energy: -81.609 where: short stacking energy: -56.990 Base-Backbone interact. energy: 0.492 local terms energy: -77.345143 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -8.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -119.889737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.889737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.889737 (E_RNA) where: Base-Base interactions energy: -52.194 where: short stacking energy: -44.029 Base-Backbone interact. energy: -0.873 local terms energy: -66.823329 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -2.184 tors. eta vs tors. theta energy: -9.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -118.686488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.686488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.686488 (E_RNA) where: Base-Base interactions energy: -54.151 where: short stacking energy: -48.360 Base-Backbone interact. energy: -0.103 local terms energy: -64.432971 where: bonds (distance) C4'-P energy: -13.318 bonds (distance) P-C4' energy: -7.490 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -9.226 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: 10, replica: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -104.391997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.391997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.391997 (E_RNA) where: Base-Base interactions energy: -45.797 where: short stacking energy: -44.808 Base-Backbone interact. energy: -0.201 local terms energy: -58.394325 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -2.954 tors. eta vs tors. theta energy: 1.126 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: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -321.444037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.444037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.444037 (E_RNA) where: Base-Base interactions energy: -209.909 where: short stacking energy: -110.976 Base-Backbone interact. energy: -0.762 local terms energy: -110.773246 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -32.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -320.914484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.914484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.914484 (E_RNA) where: Base-Base interactions energy: -208.533 where: short stacking energy: -101.073 Base-Backbone interact. energy: -1.029 local terms energy: -111.352668 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -27.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -301.822042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.822042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.822042 (E_RNA) where: Base-Base interactions energy: -191.464 where: short stacking energy: -101.163 Base-Backbone interact. energy: -0.826 local terms energy: -109.531605 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -26.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -270.574699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.574699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.574699 (E_RNA) where: Base-Base interactions energy: -171.000 where: short stacking energy: -94.888 Base-Backbone interact. energy: -1.415 local terms energy: -98.159556 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -25.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -191.423742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.423742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.423742 (E_RNA) where: Base-Base interactions energy: -116.118 where: short stacking energy: -62.508 Base-Backbone interact. energy: -1.774 local terms energy: -73.531954 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -18.181 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -8.429 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: 6, replica: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -202.448221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.448221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.448221 (E_RNA) where: Base-Base interactions energy: -116.789 where: short stacking energy: -67.729 Base-Backbone interact. energy: -0.110 local terms energy: -85.548963 where: bonds (distance) C4'-P energy: -13.578 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -16.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -130.046792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.046792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.046792 (E_RNA) where: Base-Base interactions energy: -63.797 where: short stacking energy: -63.343 Base-Backbone interact. energy: -0.091 local terms energy: -66.159078 where: bonds (distance) C4'-P energy: -12.121 bonds (distance) P-C4' energy: -13.260 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -14.423 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: 8, replica: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -121.918871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.918871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.918871 (E_RNA) where: Base-Base interactions energy: -52.859 where: short stacking energy: -50.411 Base-Backbone interact. energy: -1.159 local terms energy: -67.901253 where: bonds (distance) C4'-P energy: -7.576 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -5.911 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: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -125.465623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.465623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.465623 (E_RNA) where: Base-Base interactions energy: -48.596 where: short stacking energy: -48.596 Base-Backbone interact. energy: 2.040 local terms energy: -78.909190 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -18.865 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -5.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -109.412341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.412341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.412341 (E_RNA) where: Base-Base interactions energy: -46.709 where: short stacking energy: -32.999 Base-Backbone interact. energy: -0.511 local terms energy: -62.191862 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -13.045 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: 3.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -321.590277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.590277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.590277 (E_RNA) where: Base-Base interactions energy: -210.666 where: short stacking energy: -112.191 Base-Backbone interact. energy: -0.011 local terms energy: -110.913492 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -21.620 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -32.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -315.668527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.668527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.668527 (E_RNA) where: Base-Base interactions energy: -206.650 where: short stacking energy: -107.927 Base-Backbone interact. energy: -0.849 local terms energy: -108.169255 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -27.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -305.768523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.768523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.768523 (E_RNA) where: Base-Base interactions energy: -199.827 where: short stacking energy: -88.869 Base-Backbone interact. energy: -0.021 local terms energy: -105.921027 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -28.211 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: 4, replica: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -279.279875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.279875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.279875 (E_RNA) where: Base-Base interactions energy: -189.739 where: short stacking energy: -83.969 Base-Backbone interact. energy: -0.363 local terms energy: -89.178364 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -8.318 tors. eta vs tors. theta energy: -20.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -223.856506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.856506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.856506 (E_RNA) where: Base-Base interactions energy: -131.480 where: short stacking energy: -80.997 Base-Backbone interact. energy: -0.111 local terms energy: -92.265840 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -19.371 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -15.794 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: 6, replica: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -195.469519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.469519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.469519 (E_RNA) where: Base-Base interactions energy: -105.606 where: short stacking energy: -59.296 Base-Backbone interact. energy: -0.081 local terms energy: -89.782747 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -14.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -122.303105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.303105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.303105 (E_RNA) where: Base-Base interactions energy: -54.755 where: short stacking energy: -44.481 Base-Backbone interact. energy: -0.470 local terms energy: -67.078638 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -1.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -114.643128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.643128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.643128 (E_RNA) where: Base-Base interactions energy: -47.635 where: short stacking energy: -38.954 Base-Backbone interact. energy: 0.391 local terms energy: -67.398960 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -18.684 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -2.824 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: 9, replica: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -112.782353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.782353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.782353 (E_RNA) where: Base-Base interactions energy: -45.595 where: short stacking energy: -45.595 Base-Backbone interact. energy: -0.714 local terms energy: -66.473351 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -12.997 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -2.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -107.044117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.044117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.044117 (E_RNA) where: Base-Base interactions energy: -36.807 where: short stacking energy: -32.502 Base-Backbone interact. energy: -0.092 local terms energy: -70.145293 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -5.278 tors. eta vs tors. theta energy: -0.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -314.077016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.077016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.077016 (E_RNA) where: Base-Base interactions energy: -207.143 where: short stacking energy: -105.479 Base-Backbone interact. energy: -1.303 local terms energy: -105.630628 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -26.496 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: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -318.353377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.353377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.353377 (E_RNA) where: Base-Base interactions energy: -208.990 where: short stacking energy: -108.136 Base-Backbone interact. energy: -0.026 local terms energy: -109.337212 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -31.950 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: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -305.658054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.658054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.658054 (E_RNA) where: Base-Base interactions energy: -201.686 where: short stacking energy: -103.925 Base-Backbone interact. energy: -0.054 local terms energy: -103.918088 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -28.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -287.160662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.160662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.160662 (E_RNA) where: Base-Base interactions energy: -190.703 where: short stacking energy: -78.734 Base-Backbone interact. energy: -0.262 local terms energy: -96.195822 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -20.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -207.018326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.018326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.018326 (E_RNA) where: Base-Base interactions energy: -122.380 where: short stacking energy: -74.703 Base-Backbone interact. energy: -0.162 local terms energy: -84.476338 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -18.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -199.259135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.259135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.259135 (E_RNA) where: Base-Base interactions energy: -116.034 where: short stacking energy: -66.413 Base-Backbone interact. energy: -0.052 local terms energy: -83.173918 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -9.641 tors. eta vs tors. theta energy: -13.423 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: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -130.528160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.528160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.528160 (E_RNA) where: Base-Base interactions energy: -60.724 where: short stacking energy: -52.653 Base-Backbone interact. energy: -0.332 local terms energy: -69.471695 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -17.715 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -7.289 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: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -124.418439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.418439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.418439 (E_RNA) where: Base-Base interactions energy: -50.561 where: short stacking energy: -49.039 Base-Backbone interact. energy: -0.373 local terms energy: -73.484896 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -14.916 flat angles C4'-P-C4' energy: -12.745 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -7.437 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: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -127.424344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.424344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.424344 (E_RNA) where: Base-Base interactions energy: -49.606 where: short stacking energy: -49.597 Base-Backbone interact. energy: -0.260 local terms energy: -77.558224 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -16.320 flat angles P-C4'-P energy: -7.288 tors. eta vs tors. theta energy: -8.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -99.302534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.302534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.302534 (E_RNA) where: Base-Base interactions energy: -29.318 where: short stacking energy: -28.882 Base-Backbone interact. energy: -0.353 local terms energy: -69.631201 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: 2.334 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: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -316.499052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.499052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.499052 (E_RNA) where: Base-Base interactions energy: -204.148 where: short stacking energy: -113.096 Base-Backbone interact. energy: -2.859 local terms energy: -109.491663 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -28.823 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: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -314.437150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.437150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.437150 (E_RNA) where: Base-Base interactions energy: -207.405 where: short stacking energy: -100.966 Base-Backbone interact. energy: -1.082 local terms energy: -105.949490 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -30.074 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: 8 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -298.011371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.011371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.011371 (E_RNA) where: Base-Base interactions energy: -197.564 where: short stacking energy: -98.061 Base-Backbone interact. energy: -0.091 local terms energy: -100.356529 where: bonds (distance) C4'-P energy: -12.323 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -27.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -299.125410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.125410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.125410 (E_RNA) where: Base-Base interactions energy: -196.224 where: short stacking energy: -91.288 Base-Backbone interact. energy: -0.113 local terms energy: -102.789313 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -18.727 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -25.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -221.676378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.676378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.676378 (E_RNA) where: Base-Base interactions energy: -127.029 where: short stacking energy: -70.359 Base-Backbone interact. energy: -0.349 local terms energy: -94.298857 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -12.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -212.904632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.904632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.904632 (E_RNA) where: Base-Base interactions energy: -128.333 where: short stacking energy: -84.626 Base-Backbone interact. energy: -0.726 local terms energy: -83.845399 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -15.962 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: 1 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -140.716059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.716059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.716059 (E_RNA) where: Base-Base interactions energy: -63.109 where: short stacking energy: -60.635 Base-Backbone interact. energy: -0.171 local terms energy: -77.435732 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -14.106 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -11.803 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: 5 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -173.043836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.043836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.043836 (E_RNA) where: Base-Base interactions energy: -114.124 where: short stacking energy: -52.857 Base-Backbone interact. energy: -0.606 local terms energy: -58.314230 where: bonds (distance) C4'-P energy: -12.627 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -11.258 flat angles P-C4'-P energy: -9.111 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: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -118.505114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.505114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.505114 (E_RNA) where: Base-Base interactions energy: -53.682 where: short stacking energy: -48.936 Base-Backbone interact. energy: -0.111 local terms energy: -64.712492 where: bonds (distance) C4'-P energy: -14.626 bonds (distance) P-C4' energy: -19.025 flat angles C4'-P-C4' energy: -17.687 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: -4.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -117.043681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.043681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.043681 (E_RNA) where: Base-Base interactions energy: -56.626 where: short stacking energy: -50.851 Base-Backbone interact. energy: -0.595 local terms energy: -59.822607 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -15.189 flat angles C4'-P-C4' energy: -11.425 flat angles P-C4'-P energy: -8.483 tors. eta vs tors. theta energy: -9.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -314.856035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.856035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.856035 (E_RNA) where: Base-Base interactions energy: -207.430 where: short stacking energy: -99.600 Base-Backbone interact. energy: -1.372 local terms energy: -106.053521 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -27.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -304.540479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.540479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.540479 (E_RNA) where: Base-Base interactions energy: -195.604 where: short stacking energy: -100.950 Base-Backbone interact. energy: -0.058 local terms energy: -108.878663 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -30.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -321.897517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.897517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.897517 (E_RNA) where: Base-Base interactions energy: -213.478 where: short stacking energy: -105.212 Base-Backbone interact. energy: -0.010 local terms energy: -108.410241 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -34.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -277.208792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.208792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.208792 (E_RNA) where: Base-Base interactions energy: -174.458 where: short stacking energy: -74.313 Base-Backbone interact. energy: -0.710 local terms energy: -102.041025 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -19.919 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -22.698 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: 5, replica: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -217.733196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.733196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.733196 (E_RNA) where: Base-Base interactions energy: -135.415 where: short stacking energy: -83.992 Base-Backbone interact. energy: 2.032 local terms energy: -84.350734 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -15.442 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -18.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -210.967188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.967188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.967188 (E_RNA) where: Base-Base interactions energy: -120.144 where: short stacking energy: -69.225 Base-Backbone interact. energy: -0.047 local terms energy: -90.776914 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -13.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -139.026806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.026806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.026806 (E_RNA) where: Base-Base interactions energy: -58.174 where: short stacking energy: -47.703 Base-Backbone interact. energy: 1.864 local terms energy: -82.717120 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -6.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -136.140782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.140782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.140782 (E_RNA) where: Base-Base interactions energy: -55.956 where: short stacking energy: -51.893 Base-Backbone interact. energy: -0.121 local terms energy: -80.063950 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -16.264 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -7.264 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: 9, replica: 2 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -111.057244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.057244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.057244 (E_RNA) where: Base-Base interactions energy: -42.915 where: short stacking energy: -39.153 Base-Backbone interact. energy: -0.392 local terms energy: -67.750300 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -13.648 flat angles P-C4'-P energy: -11.098 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: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -113.317818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.317818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.317818 (E_RNA) where: Base-Base interactions energy: -48.761 where: short stacking energy: -42.601 Base-Backbone interact. energy: -1.813 local terms energy: -62.743909 where: bonds (distance) C4'-P energy: -13.035 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -13.651 flat angles P-C4'-P energy: -10.693 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: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -315.632562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.632562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.632562 (E_RNA) where: Base-Base interactions energy: -207.450 where: short stacking energy: -99.703 Base-Backbone interact. energy: -0.022 local terms energy: -108.159953 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -21.590 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -31.702 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: 69 Temperature: 0.950000 Total energy: -328.022803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.022803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.022803 (E_RNA) where: Base-Base interactions energy: -216.507 where: short stacking energy: -108.307 Base-Backbone interact. energy: -0.662 local terms energy: -110.853534 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -31.333 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: 3, replica: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -299.283097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.283097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.283097 (E_RNA) where: Base-Base interactions energy: -191.626 where: short stacking energy: -96.543 Base-Backbone interact. energy: -0.225 local terms energy: -107.432356 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -26.677 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: 69 Temperature: 1.050000 Total energy: -259.813701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.813701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.813701 (E_RNA) where: Base-Base interactions energy: -159.596 where: short stacking energy: -67.900 Base-Backbone interact. energy: -1.932 local terms energy: -98.286468 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -19.716 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: 7 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -233.325906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.325906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.325906 (E_RNA) where: Base-Base interactions energy: -135.867 where: short stacking energy: -90.523 Base-Backbone interact. energy: -0.123 local terms energy: -97.335253 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -18.964 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -24.073 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: 6, replica: 9 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -213.175899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.175899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.175899 (E_RNA) where: Base-Base interactions energy: -124.117 where: short stacking energy: -76.911 Base-Backbone interact. energy: -0.221 local terms energy: -88.836937 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -13.707 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: 7, replica: 5 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -127.522149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.522149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.522149 (E_RNA) where: Base-Base interactions energy: -62.158 where: short stacking energy: -49.700 Base-Backbone interact. energy: -0.443 local terms energy: -64.921259 where: bonds (distance) C4'-P energy: -14.418 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -7.972 tors. eta vs tors. theta energy: -5.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -119.818185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.818185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.818185 (E_RNA) where: Base-Base interactions energy: -52.161 where: short stacking energy: -35.240 Base-Backbone interact. energy: -0.575 local terms energy: -67.082016 where: bonds (distance) C4'-P energy: -11.892 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -3.485 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: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -121.601661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.601661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.601661 (E_RNA) where: Base-Base interactions energy: -52.451 where: short stacking energy: -38.630 Base-Backbone interact. energy: -0.028 local terms energy: -69.123055 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -6.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -114.471620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.471620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.471620 (E_RNA) where: Base-Base interactions energy: -50.004 where: short stacking energy: -44.026 Base-Backbone interact. energy: -0.785 local terms energy: -63.682347 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -15.114 flat angles C4'-P-C4' energy: -9.209 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -8.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -315.774951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.774951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.774951 (E_RNA) where: Base-Base interactions energy: -208.184 where: short stacking energy: -106.103 Base-Backbone interact. energy: -0.057 local terms energy: -107.533902 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -17.733 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -30.266 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: 2, replica: 3 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -315.605918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.605918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.605918 (E_RNA) where: Base-Base interactions energy: -207.286 where: short stacking energy: -101.622 Base-Backbone interact. energy: -0.904 local terms energy: -107.415532 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -29.724 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: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -296.081785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.081785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.081785 (E_RNA) where: Base-Base interactions energy: -194.127 where: short stacking energy: -96.821 Base-Backbone interact. energy: -1.264 local terms energy: -100.690591 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -22.505 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -29.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -283.134803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.134803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.134803 (E_RNA) where: Base-Base interactions energy: -178.647 where: short stacking energy: -95.213 Base-Backbone interact. energy: -0.461 local terms energy: -104.026704 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -19.919 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -26.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -214.261043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.261043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.261043 (E_RNA) where: Base-Base interactions energy: -129.428 where: short stacking energy: -79.661 Base-Backbone interact. energy: 0.277 local terms energy: -85.109605 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -14.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -221.926048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.926048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.926048 (E_RNA) where: Base-Base interactions energy: -136.232 where: short stacking energy: -82.248 Base-Backbone interact. energy: -0.360 local terms energy: -85.333787 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -16.612 flat angles P-C4'-P energy: -7.914 tors. eta vs tors. theta energy: -20.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -144.999068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.999068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.999068 (E_RNA) where: Base-Base interactions energy: -68.047 where: short stacking energy: -60.863 Base-Backbone interact. energy: -0.305 local terms energy: -76.647300 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -20.676 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -10.761 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: 5 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -125.068474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.068474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.068474 (E_RNA) where: Base-Base interactions energy: -55.739 where: short stacking energy: -38.171 Base-Backbone interact. energy: -0.059 local terms energy: -69.270903 where: bonds (distance) C4'-P energy: -13.863 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -16.534 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -2.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -117.271173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.271173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.271173 (E_RNA) where: Base-Base interactions energy: -47.394 where: short stacking energy: -45.533 Base-Backbone interact. energy: -0.302 local terms energy: -69.574612 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -7.726 tors. eta vs tors. theta energy: -10.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -108.437665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.437665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.437665 (E_RNA) where: Base-Base interactions energy: -42.214 where: short stacking energy: -42.214 Base-Backbone interact. energy: -0.322 local terms energy: -65.901530 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -16.391 flat angles P-C4'-P energy: -8.146 tors. eta vs tors. theta energy: -1.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -322.457620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.457620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.457620 (E_RNA) where: Base-Base interactions energy: -217.244 where: short stacking energy: -109.080 Base-Backbone interact. energy: -1.293 local terms energy: -103.921110 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -28.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -313.279007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.279007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.279007 (E_RNA) where: Base-Base interactions energy: -201.913 where: short stacking energy: -99.904 Base-Backbone interact. energy: -0.078 local terms energy: -111.287590 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -30.023 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: 3, replica: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -331.123199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.123199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.123199 (E_RNA) where: Base-Base interactions energy: -221.124 where: short stacking energy: -111.795 Base-Backbone interact. energy: -0.061 local terms energy: -109.938594 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -15.312 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -33.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -265.862274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.862274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.862274 (E_RNA) where: Base-Base interactions energy: -174.188 where: short stacking energy: -90.785 Base-Backbone interact. energy: -0.001 local terms energy: -91.673677 where: bonds (distance) C4'-P energy: -11.901 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -23.255 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -24.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -214.345548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.345548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.345548 (E_RNA) where: Base-Base interactions energy: -121.738 where: short stacking energy: -69.250 Base-Backbone interact. energy: -0.088 local terms energy: -92.518939 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -12.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -208.763829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.763829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.763829 (E_RNA) where: Base-Base interactions energy: -119.059 where: short stacking energy: -67.106 Base-Backbone interact. energy: -0.158 local terms energy: -89.546062 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -10.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -132.649993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.649993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.649993 (E_RNA) where: Base-Base interactions energy: -48.619 where: short stacking energy: -48.563 Base-Backbone interact. energy: -0.593 local terms energy: -83.437830 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -13.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -132.064870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.064870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.064870 (E_RNA) where: Base-Base interactions energy: -65.848 where: short stacking energy: -51.524 Base-Backbone interact. energy: -0.031 local terms energy: -66.185847 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -11.345 flat angles P-C4'-P energy: -7.511 tors. eta vs tors. theta energy: -6.276 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: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -116.679277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.679277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.679277 (E_RNA) where: Base-Base interactions energy: -49.148 where: short stacking energy: -41.094 Base-Backbone interact. energy: -0.361 local terms energy: -67.170088 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -12.802 flat angles P-C4'-P energy: -11.776 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: 10, replica: 1 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -97.104272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.104272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.104272 (E_RNA) where: Base-Base interactions energy: -36.618 where: short stacking energy: -35.643 Base-Backbone interact. energy: -0.084 local terms energy: -60.402108 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -13.721 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: 0.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -319.102127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.102127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.102127 (E_RNA) where: Base-Base interactions energy: -203.018 where: short stacking energy: -104.272 Base-Backbone interact. energy: -0.600 local terms energy: -115.484175 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -29.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -296.486092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.486092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.486092 (E_RNA) where: Base-Base interactions energy: -190.392 where: short stacking energy: -104.153 Base-Backbone interact. energy: -0.387 local terms energy: -105.706766 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -24.049 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -27.138 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: 3, replica: 3 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -311.878324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.878324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.878324 (E_RNA) where: Base-Base interactions energy: -206.975 where: short stacking energy: -96.012 Base-Backbone interact. energy: -2.151 local terms energy: -102.751899 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -29.730 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: 8 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -282.251873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.251873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.251873 (E_RNA) where: Base-Base interactions energy: -188.315 where: short stacking energy: -88.861 Base-Backbone interact. energy: -0.526 local terms energy: -93.410493 where: bonds (distance) C4'-P energy: -13.593 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -25.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -224.315080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.315080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.315080 (E_RNA) where: Base-Base interactions energy: -130.094 where: short stacking energy: -87.686 Base-Backbone interact. energy: 1.565 local terms energy: -95.786104 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -7.828 tors. eta vs tors. theta energy: -27.025 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: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -215.299096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.299096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.299096 (E_RNA) where: Base-Base interactions energy: -131.638 where: short stacking energy: -80.946 Base-Backbone interact. energy: -0.110 local terms energy: -83.550907 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -16.000 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -17.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -124.448768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.448768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.448768 (E_RNA) where: Base-Base interactions energy: -62.324 where: short stacking energy: -45.271 Base-Backbone interact. energy: -0.015 local terms energy: -62.109630 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -14.198 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -3.309 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: 2 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -132.765689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.765689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.765689 (E_RNA) where: Base-Base interactions energy: -65.567 where: short stacking energy: -60.099 Base-Backbone interact. energy: -0.311 local terms energy: -66.886975 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -10.742 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -8.212 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: 72 Temperature: 1.300000 Total energy: -176.402927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.402927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.402927 (E_RNA) where: Base-Base interactions energy: -100.587 where: short stacking energy: -54.713 Base-Backbone interact. energy: 1.404 local terms energy: -77.219762 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -16.413 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -6.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -110.227238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.227238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.227238 (E_RNA) where: Base-Base interactions energy: -50.345 where: short stacking energy: -32.400 Base-Backbone interact. energy: -0.347 local terms energy: -59.535530 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -14.329 flat angles P-C4'-P energy: -6.653 tors. eta vs tors. theta energy: -0.864 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: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -307.389496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.389496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.389496 (E_RNA) where: Base-Base interactions energy: -200.817 where: short stacking energy: -107.429 Base-Backbone interact. energy: -0.809 local terms energy: -105.763927 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -31.069 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: 73 Temperature: 0.950000 Total energy: -312.934801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.934801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.934801 (E_RNA) where: Base-Base interactions energy: -200.114 where: short stacking energy: -92.268 Base-Backbone interact. energy: -0.108 local terms energy: -112.713083 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -15.998 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: 3, replica: 6 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -301.532437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.532437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.532437 (E_RNA) where: Base-Base interactions energy: -199.478 where: short stacking energy: -93.234 Base-Backbone interact. energy: -0.785 local terms energy: -101.269102 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -26.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -293.563802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.563802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.563802 (E_RNA) where: Base-Base interactions energy: -192.454 where: short stacking energy: -96.946 Base-Backbone interact. energy: -0.384 local terms energy: -100.725733 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -21.297 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -22.722 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: 5, replica: 9 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -221.154469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.154469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.154469 (E_RNA) where: Base-Base interactions energy: -125.107 where: short stacking energy: -76.440 Base-Backbone interact. energy: -0.582 local terms energy: -95.465255 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -16.079 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: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -198.999492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.999492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.999492 (E_RNA) where: Base-Base interactions energy: -116.839 where: short stacking energy: -68.090 Base-Backbone interact. energy: -0.222 local terms energy: -81.938265 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -10.920 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: 5 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -116.725678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.725678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.725678 (E_RNA) where: Base-Base interactions energy: -38.177 where: short stacking energy: -32.545 Base-Backbone interact. energy: -0.149 local terms energy: -78.399069 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -5.919 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: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -199.954412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.954412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.954412 (E_RNA) where: Base-Base interactions energy: -118.903 where: short stacking energy: -68.552 Base-Backbone interact. energy: -1.355 local terms energy: -79.696424 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -12.050 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -10.744 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: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -123.552626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.552626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.552626 (E_RNA) where: Base-Base interactions energy: -60.995 where: short stacking energy: -32.690 Base-Backbone interact. energy: -0.398 local terms energy: -62.159488 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -6.808 tors. eta vs tors. theta energy: 2.659 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: 10, replica: 1 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -103.041339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.041339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.041339 (E_RNA) where: Base-Base interactions energy: -35.168 where: short stacking energy: -31.020 Base-Backbone interact. energy: -1.586 local terms energy: -66.287861 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: 0.734 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: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -315.525563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.525563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.525563 (E_RNA) where: Base-Base interactions energy: -204.687 where: short stacking energy: -96.307 Base-Backbone interact. energy: -0.209 local terms energy: -110.628889 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -30.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -313.166941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.166941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.166941 (E_RNA) where: Base-Base interactions energy: -201.990 where: short stacking energy: -110.422 Base-Backbone interact. energy: -0.306 local terms energy: -110.870790 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -29.377 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: 6 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -298.432456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.432456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.432456 (E_RNA) where: Base-Base interactions energy: -191.256 where: short stacking energy: -94.363 Base-Backbone interact. energy: -0.189 local terms energy: -106.987664 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -28.578 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: 4, replica: 8 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -286.021714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.021714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.021714 (E_RNA) where: Base-Base interactions energy: -192.495 where: short stacking energy: -94.047 Base-Backbone interact. energy: -0.869 local terms energy: -92.658030 where: bonds (distance) C4'-P energy: -12.207 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -23.707 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: 74 Temperature: 1.100000 Total energy: -237.846953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.846953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.846953 (E_RNA) where: Base-Base interactions energy: -144.550 where: short stacking energy: -82.902 Base-Backbone interact. energy: 0.178 local terms energy: -93.474607 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -21.427 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -21.500 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: 6, replica: 7 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -193.424276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.424276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.424276 (E_RNA) where: Base-Base interactions energy: -107.241 where: short stacking energy: -61.283 Base-Backbone interact. energy: -0.832 local terms energy: -85.351452 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -10.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -197.202596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.202596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.202596 (E_RNA) where: Base-Base interactions energy: -102.094 where: short stacking energy: -58.842 Base-Backbone interact. energy: -0.029 local terms energy: -95.079575 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -13.064 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: 8, replica: 5 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -141.623250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.623250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.623250 (E_RNA) where: Base-Base interactions energy: -64.360 where: short stacking energy: -49.485 Base-Backbone interact. energy: -0.003 local terms energy: -77.259381 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -6.773 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: 1 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -115.807753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.807753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.807753 (E_RNA) where: Base-Base interactions energy: -43.262 where: short stacking energy: -41.424 Base-Backbone interact. energy: -0.372 local terms energy: -72.173441 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -17.393 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -7.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -122.643847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.643847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.643847 (E_RNA) where: Base-Base interactions energy: -46.898 where: short stacking energy: -45.707 Base-Backbone interact. energy: -0.209 local terms energy: -75.537361 where: bonds (distance) C4'-P energy: -13.855 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -11.022 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: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -319.430317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.430317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.430317 (E_RNA) where: Base-Base interactions energy: -204.600 where: short stacking energy: -103.020 Base-Backbone interact. energy: -0.325 local terms energy: -114.504823 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -29.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -311.531174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.531174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.531174 (E_RNA) where: Base-Base interactions energy: -196.429 where: short stacking energy: -105.081 Base-Backbone interact. energy: -0.028 local terms energy: -115.073632 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -29.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -307.614317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.614317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.614317 (E_RNA) where: Base-Base interactions energy: -198.102 where: short stacking energy: -98.482 Base-Backbone interact. energy: -0.808 local terms energy: -108.704539 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -29.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -299.746245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.746245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.746245 (E_RNA) where: Base-Base interactions energy: -195.506 where: short stacking energy: -88.339 Base-Backbone interact. energy: -0.715 local terms energy: -103.525128 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -25.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -230.588236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.588236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.588236 (E_RNA) where: Base-Base interactions energy: -130.225 where: short stacking energy: -82.049 Base-Backbone interact. energy: -0.741 local terms energy: -99.621577 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -24.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -204.181024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.181024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.181024 (E_RNA) where: Base-Base interactions energy: -123.101 where: short stacking energy: -76.760 Base-Backbone interact. energy: -0.044 local terms energy: -81.036435 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -12.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -184.501778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.501778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.501778 (E_RNA) where: Base-Base interactions energy: -106.477 where: short stacking energy: -67.213 Base-Backbone interact. energy: 2.323 local terms energy: -80.347599 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -12.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -127.591100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.591100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.591100 (E_RNA) where: Base-Base interactions energy: -66.616 where: short stacking energy: -49.629 Base-Backbone interact. energy: -0.044 local terms energy: -60.930742 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -12.328 flat angles C4'-P-C4' energy: -13.516 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -7.849 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: 9, replica: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -113.563409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.563409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.563409 (E_RNA) where: Base-Base interactions energy: -47.981 where: short stacking energy: -36.601 Base-Backbone interact. energy: -0.395 local terms energy: -65.187223 where: bonds (distance) C4'-P energy: -10.618 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -8.086 tors. eta vs tors. theta energy: -3.097 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: 10, replica: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -109.788404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.788404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.788404 (E_RNA) where: Base-Base interactions energy: -46.649 where: short stacking energy: -40.646 Base-Backbone interact. energy: 0.177 local terms energy: -63.316207 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -15.789 flat angles P-C4'-P energy: -9.180 tors. eta vs tors. theta energy: -0.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -328.839076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.839076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.839076 (E_RNA) where: Base-Base interactions energy: -220.041 where: short stacking energy: -112.038 Base-Backbone interact. energy: -0.082 local terms energy: -108.715949 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -14.436 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -32.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -311.615014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.615014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.615014 (E_RNA) where: Base-Base interactions energy: -201.498 where: short stacking energy: -107.143 Base-Backbone interact. energy: -0.012 local terms energy: -110.104443 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -26.881 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: 3, replica: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -296.909061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.909061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.909061 (E_RNA) where: Base-Base interactions energy: -188.867 where: short stacking energy: -93.662 Base-Backbone interact. energy: -0.640 local terms energy: -107.402330 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -28.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -246.812867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.812867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.812867 (E_RNA) where: Base-Base interactions energy: -157.500 where: short stacking energy: -84.997 Base-Backbone interact. energy: -0.248 local terms energy: -89.064357 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -18.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -207.774096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.774096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.774096 (E_RNA) where: Base-Base interactions energy: -121.087 where: short stacking energy: -74.225 Base-Backbone interact. energy: 0.136 local terms energy: -86.823072 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -18.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -226.841290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.841290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.841290 (E_RNA) where: Base-Base interactions energy: -140.140 where: short stacking energy: -88.602 Base-Backbone interact. energy: -0.014 local terms energy: -86.686878 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -14.404 flat angles C4'-P-C4' energy: -20.166 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -23.506 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: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -197.668472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.668472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.668472 (E_RNA) where: Base-Base interactions energy: -104.610 where: short stacking energy: -55.657 Base-Backbone interact. energy: -0.263 local terms energy: -92.796068 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -13.878 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: 8, replica: 5 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -120.752405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.752405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.752405 (E_RNA) where: Base-Base interactions energy: -51.675 where: short stacking energy: -51.675 Base-Backbone interact. energy: -0.412 local terms energy: -68.664706 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: 2.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -107.100455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.100455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.100455 (E_RNA) where: Base-Base interactions energy: -42.788 where: short stacking energy: -41.820 Base-Backbone interact. energy: -0.121 local terms energy: -64.191684 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: 2.720 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: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -114.099475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.099475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.099475 (E_RNA) where: Base-Base interactions energy: -50.436 where: short stacking energy: -50.436 Base-Backbone interact. energy: 1.638 local terms energy: -65.301992 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -5.119 tors. eta vs tors. theta energy: -4.065 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: 1, replica: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -334.168245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.168245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.168245 (E_RNA) where: Base-Base interactions energy: -213.378 where: short stacking energy: -105.006 Base-Backbone interact. energy: 0.577 local terms energy: -121.366922 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -34.162 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: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -303.787866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.787866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.787866 (E_RNA) where: Base-Base interactions energy: -195.682 where: short stacking energy: -101.830 Base-Backbone interact. energy: -0.590 local terms energy: -107.515932 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -18.280 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -29.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -293.760856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.760856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.760856 (E_RNA) where: Base-Base interactions energy: -193.639 where: short stacking energy: -102.820 Base-Backbone interact. energy: -0.247 local terms energy: -99.875725 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -16.412 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: 4, replica: 8 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -244.170578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.170578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.170578 (E_RNA) where: Base-Base interactions energy: -155.396 where: short stacking energy: -84.127 Base-Backbone interact. energy: -0.805 local terms energy: -87.969532 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -18.761 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -23.610 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: 5, replica: 9 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -206.721686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.721686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.721686 (E_RNA) where: Base-Base interactions energy: -125.121 where: short stacking energy: -71.368 Base-Backbone interact. energy: -0.308 local terms energy: -81.293000 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -16.235 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -8.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -197.334730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.334730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.334730 (E_RNA) where: Base-Base interactions energy: -117.200 where: short stacking energy: -67.117 Base-Backbone interact. energy: -0.223 local terms energy: -79.911388 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -11.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -199.450932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.450932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.450932 (E_RNA) where: Base-Base interactions energy: -115.286 where: short stacking energy: -67.844 Base-Backbone interact. energy: -0.036 local terms energy: -84.128866 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -15.232 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: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -135.393149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.393149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.393149 (E_RNA) where: Base-Base interactions energy: -56.931 where: short stacking energy: -56.931 Base-Backbone interact. energy: -0.034 local terms energy: -78.427953 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -13.954 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -12.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -118.466707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.466707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.466707 (E_RNA) where: Base-Base interactions energy: -53.471 where: short stacking energy: -44.455 Base-Backbone interact. energy: -0.408 local terms energy: -64.587615 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -14.434 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -7.743 tors. eta vs tors. theta energy: -6.998 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: 10, replica: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -110.608771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.608771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.608771 (E_RNA) where: Base-Base interactions energy: -38.886 where: short stacking energy: -38.886 Base-Backbone interact. energy: 0.119 local terms energy: -71.842143 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -15.067 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -4.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -318.848089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.848089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.848089 (E_RNA) where: Base-Base interactions energy: -214.589 where: short stacking energy: -106.212 Base-Backbone interact. energy: -0.491 local terms energy: -103.767957 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -29.173 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: 2, replica: 3 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -316.297056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.297056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.297056 (E_RNA) where: Base-Base interactions energy: -204.812 where: short stacking energy: -104.851 Base-Backbone interact. energy: -0.110 local terms energy: -111.375111 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -31.444 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: 3, replica: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -282.764103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.764103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.764103 (E_RNA) where: Base-Base interactions energy: -176.528 where: short stacking energy: -93.812 Base-Backbone interact. energy: -0.278 local terms energy: -105.958849 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -22.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -266.449346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.449346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.449346 (E_RNA) where: Base-Base interactions energy: -163.226 where: short stacking energy: -91.614 Base-Backbone interact. energy: -1.389 local terms energy: -101.833664 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -25.761 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: 5, replica: 10 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -216.195834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.195834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.195834 (E_RNA) where: Base-Base interactions energy: -133.073 where: short stacking energy: -68.793 Base-Backbone interact. energy: -1.848 local terms energy: -81.274978 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -14.996 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -17.511 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: 6, replica: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -209.014201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.014201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.014201 (E_RNA) where: Base-Base interactions energy: -126.621 where: short stacking energy: -76.805 Base-Backbone interact. energy: -0.030 local terms energy: -82.362812 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -16.212 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -5.961 tors. eta vs tors. theta energy: -23.933 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: 7, replica: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -208.259061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.259061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.259061 (E_RNA) where: Base-Base interactions energy: -117.004 where: short stacking energy: -67.631 Base-Backbone interact. energy: -0.189 local terms energy: -91.066814 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -19.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -113.724155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.724155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.724155 (E_RNA) where: Base-Base interactions energy: -47.020 where: short stacking energy: -46.426 Base-Backbone interact. energy: -0.558 local terms energy: -66.145780 where: bonds (distance) C4'-P energy: -13.228 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -3.264 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: 9, replica: 1 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -112.353254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.353254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.353254 (E_RNA) where: Base-Base interactions energy: -38.726 where: short stacking energy: -36.319 Base-Backbone interact. energy: -0.133 local terms energy: -73.494869 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -8.565 tors. eta vs tors. theta energy: -7.124 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: 5 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -104.614176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.614176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.614176 (E_RNA) where: Base-Base interactions energy: -45.040 where: short stacking energy: -42.138 Base-Backbone interact. energy: -0.882 local terms energy: -58.691966 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -14.730 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: 0.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -314.554265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.554265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.554265 (E_RNA) where: Base-Base interactions energy: -197.985 where: short stacking energy: -100.743 Base-Backbone interact. energy: -0.590 local terms energy: -115.979227 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -30.309 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: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -297.390829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.390829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.390829 (E_RNA) where: Base-Base interactions energy: -192.832 where: short stacking energy: -98.200 Base-Backbone interact. energy: -0.291 local terms energy: -104.268584 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -30.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -318.530837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.530837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.530837 (E_RNA) where: Base-Base interactions energy: -210.280 where: short stacking energy: -103.508 Base-Backbone interact. energy: -0.006 local terms energy: -108.245112 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -32.250 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: 4, replica: 8 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -256.008570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.008570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.008570 (E_RNA) where: Base-Base interactions energy: -156.822 where: short stacking energy: -76.268 Base-Backbone interact. energy: -0.432 local terms energy: -98.754357 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -19.866 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -21.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -218.319886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.319886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.319886 (E_RNA) where: Base-Base interactions energy: -135.412 where: short stacking energy: -73.490 Base-Backbone interact. energy: -0.264 local terms energy: -82.643892 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -15.803 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -18.840 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: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -225.169522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.169522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.169522 (E_RNA) where: Base-Base interactions energy: -125.755 where: short stacking energy: -78.367 Base-Backbone interact. energy: -0.013 local terms energy: -99.402108 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -20.670 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: 79 Temperature: 1.200000 Total energy: -186.717499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.717499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.717499 (E_RNA) where: Base-Base interactions energy: -117.530 where: short stacking energy: -71.536 Base-Backbone interact. energy: -0.451 local terms energy: -68.736364 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -14.891 flat angles C4'-P-C4' energy: -12.269 flat angles P-C4'-P energy: -7.495 tors. eta vs tors. theta energy: -11.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -122.691975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.691975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.691975 (E_RNA) where: Base-Base interactions energy: -57.967 where: short stacking energy: -58.067 Base-Backbone interact. energy: -0.204 local terms energy: -64.521157 where: bonds (distance) C4'-P energy: -12.714 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -11.178 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -5.681 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: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -119.773113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.773113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.773113 (E_RNA) where: Base-Base interactions energy: -54.353 where: short stacking energy: -38.734 Base-Backbone interact. energy: -0.186 local terms energy: -65.233770 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -11.393 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -2.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -108.521932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.521932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.521932 (E_RNA) where: Base-Base interactions energy: -46.114 where: short stacking energy: -45.804 Base-Backbone interact. energy: 1.820 local terms energy: -64.228483 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -15.917 flat angles P-C4'-P energy: -8.181 tors. eta vs tors. theta energy: -6.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -310.048530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.048530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.048530 (E_RNA) where: Base-Base interactions energy: -197.051 where: short stacking energy: -95.932 Base-Backbone interact. energy: -2.106 local terms energy: -110.891631 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -26.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -300.306378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.306378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.306378 (E_RNA) where: Base-Base interactions energy: -200.581 where: short stacking energy: -106.028 Base-Backbone interact. energy: 0.897 local terms energy: -100.622876 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -22.347 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: 3, replica: 3 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -324.855799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.855799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.855799 (E_RNA) where: Base-Base interactions energy: -213.738 where: short stacking energy: -105.688 Base-Backbone interact. energy: -0.004 local terms energy: -111.113383 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -32.250 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: 4, replica: 8 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -241.200693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.200693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.200693 (E_RNA) where: Base-Base interactions energy: -148.788 where: short stacking energy: -73.992 Base-Backbone interact. energy: 0.070 local terms energy: -92.482817 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -23.453 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: 5, replica: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -238.141950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.141950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.141950 (E_RNA) where: Base-Base interactions energy: -139.386 where: short stacking energy: -93.784 Base-Backbone interact. energy: -0.003 local terms energy: -98.752982 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -13.217 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -26.674 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: 6, replica: 10 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -197.834944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.834944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.834944 (E_RNA) where: Base-Base interactions energy: -116.500 where: short stacking energy: -62.733 Base-Backbone interact. energy: -0.287 local terms energy: -81.047249 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -18.571 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -15.821 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: 7, replica: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -200.364018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.364018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.364018 (E_RNA) where: Base-Base interactions energy: -121.575 where: short stacking energy: -67.738 Base-Backbone interact. energy: -0.277 local terms energy: -78.511883 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -13.878 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -6.133 tors. eta vs tors. theta energy: -14.320 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: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -120.108685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.108685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.108685 (E_RNA) where: Base-Base interactions energy: -52.702 where: short stacking energy: -52.248 Base-Backbone interact. energy: 0.229 local terms energy: -67.636303 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -14.192 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -0.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -116.266663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.266663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.266663 (E_RNA) where: Base-Base interactions energy: -48.952 where: short stacking energy: -48.099 Base-Backbone interact. energy: -0.122 local terms energy: -67.193360 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -7.338 tors. eta vs tors. theta energy: -4.491 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: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -105.630456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.630456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.630456 (E_RNA) where: Base-Base interactions energy: -48.523 where: short stacking energy: -43.808 Base-Backbone interact. energy: -0.342 local terms energy: -56.765240 where: bonds (distance) C4'-P energy: -9.755 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -14.400 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -5.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -312.494105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.494105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.494105 (E_RNA) where: Base-Base interactions energy: -205.604 where: short stacking energy: -100.735 Base-Backbone interact. energy: -0.015 local terms energy: -106.874992 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -30.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -318.291093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.291093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.291093 (E_RNA) where: Base-Base interactions energy: -216.847 where: short stacking energy: -105.719 Base-Backbone interact. energy: -0.002 local terms energy: -101.441572 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -28.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -296.396905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.396905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.396905 (E_RNA) where: Base-Base interactions energy: -199.035 where: short stacking energy: -105.932 Base-Backbone interact. energy: 0.280 local terms energy: -97.641404 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -25.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -267.169396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.169396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.169396 (E_RNA) where: Base-Base interactions energy: -166.343 where: short stacking energy: -91.917 Base-Backbone interact. energy: -0.257 local terms energy: -100.569841 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -25.348 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: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -198.929919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.929919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.929919 (E_RNA) where: Base-Base interactions energy: -122.683 where: short stacking energy: -73.517 Base-Backbone interact. energy: -0.094 local terms energy: -76.152898 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -17.304 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -6.355 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: 6, replica: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -197.973666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.973666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.973666 (E_RNA) where: Base-Base interactions energy: -121.395 where: short stacking energy: -67.958 Base-Backbone interact. energy: -1.001 local terms energy: -75.576975 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -13.125 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -8.551 tors. eta vs tors. theta energy: -13.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -193.072642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.072642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.072642 (E_RNA) where: Base-Base interactions energy: -108.121 where: short stacking energy: -61.723 Base-Backbone interact. energy: 0.133 local terms energy: -85.084525 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -14.898 flat angles P-C4'-P energy: -14.603 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: 8, replica: 5 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -109.367817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.367817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.367817 (E_RNA) where: Base-Base interactions energy: -50.864 where: short stacking energy: -46.500 Base-Backbone interact. energy: -0.056 local terms energy: -58.447025 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -15.967 flat angles P-C4'-P energy: -2.917 tors. eta vs tors. theta energy: -5.784 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: 9, replica: 1 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -115.655675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.655675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.655675 (E_RNA) where: Base-Base interactions energy: -40.966 where: short stacking energy: -38.766 Base-Backbone interact. energy: -0.004 local terms energy: -74.685388 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -15.978 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -7.204 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: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -108.717230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.717230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.717230 (E_RNA) where: Base-Base interactions energy: -45.983 where: short stacking energy: -42.847 Base-Backbone interact. energy: -0.690 local terms energy: -62.044382 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -12.816 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -4.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -328.106371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.106371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.106371 (E_RNA) where: Base-Base interactions energy: -214.139 where: short stacking energy: -104.696 Base-Backbone interact. energy: -0.577 local terms energy: -113.390154 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -29.495 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: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -318.238733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.238733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.238733 (E_RNA) where: Base-Base interactions energy: -206.064 where: short stacking energy: -104.796 Base-Backbone interact. energy: -0.748 local terms energy: -111.426877 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -30.554 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: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -301.443423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.443423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.443423 (E_RNA) where: Base-Base interactions energy: -193.707 where: short stacking energy: -95.830 Base-Backbone interact. energy: -0.208 local terms energy: -107.528396 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -28.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -267.672376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.672376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.672376 (E_RNA) where: Base-Base interactions energy: -163.424 where: short stacking energy: -89.341 Base-Backbone interact. energy: 0.089 local terms energy: -104.337465 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -26.508 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: 5, replica: 9 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -206.576611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.576611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.576611 (E_RNA) where: Base-Base interactions energy: -125.312 where: short stacking energy: -71.976 Base-Backbone interact. energy: -0.167 local terms energy: -81.097491 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -15.971 flat angles P-C4'-P energy: -12.159 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: 6, replica: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -222.239080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.239080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.239080 (E_RNA) where: Base-Base interactions energy: -130.000 where: short stacking energy: -82.912 Base-Backbone interact. energy: 1.123 local terms energy: -93.361452 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -18.487 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: 7, replica: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -214.312077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.312077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.312077 (E_RNA) where: Base-Base interactions energy: -133.878 where: short stacking energy: -80.919 Base-Backbone interact. energy: -0.524 local terms energy: -79.909249 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -14.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -117.218810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.218810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.218810 (E_RNA) where: Base-Base interactions energy: -33.523 where: short stacking energy: -33.523 Base-Backbone interact. energy: -0.020 local terms energy: -83.676017 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -9.908 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: 1 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -123.410327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.410327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.410327 (E_RNA) where: Base-Base interactions energy: -52.836 where: short stacking energy: -51.376 Base-Backbone interact. energy: -0.203 local terms energy: -70.371319 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -15.576 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -5.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -99.171523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.171523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.171523 (E_RNA) where: Base-Base interactions energy: -30.426 where: short stacking energy: -29.451 Base-Backbone interact. energy: 0.532 local terms energy: -69.278428 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: 1.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -333.574238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.574238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.574238 (E_RNA) where: Base-Base interactions energy: -221.040 where: short stacking energy: -107.403 Base-Backbone interact. energy: -0.799 local terms energy: -111.735014 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -30.660 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: 2, replica: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -306.391981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.391981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.391981 (E_RNA) where: Base-Base interactions energy: -198.274 where: short stacking energy: -94.430 Base-Backbone interact. energy: -0.469 local terms energy: -107.648744 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -27.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -297.432410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.432410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.432410 (E_RNA) where: Base-Base interactions energy: -197.083 where: short stacking energy: -92.519 Base-Backbone interact. energy: -0.005 local terms energy: -100.344704 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -14.746 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -29.195 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: 4, replica: 8 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -291.098877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.098877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.098877 (E_RNA) where: Base-Base interactions energy: -186.643 where: short stacking energy: -99.049 Base-Backbone interact. energy: -1.772 local terms energy: -102.684120 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -30.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -222.940050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.940050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.940050 (E_RNA) where: Base-Base interactions energy: -138.632 where: short stacking energy: -67.499 Base-Backbone interact. energy: -0.891 local terms energy: -83.417196 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -18.050 flat angles C4'-P-C4' energy: -19.464 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -12.551 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: 6, replica: 7 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -212.665375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.665375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.665375 (E_RNA) where: Base-Base interactions energy: -124.087 where: short stacking energy: -73.804 Base-Backbone interact. energy: -0.111 local terms energy: -88.467436 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -8.747 tors. eta vs tors. theta energy: -21.421 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: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -187.402883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.402883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.402883 (E_RNA) where: Base-Base interactions energy: -114.112 where: short stacking energy: -65.754 Base-Backbone interact. energy: 0.778 local terms energy: -74.068293 where: bonds (distance) C4'-P energy: -13.309 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -8.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -148.327221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.327221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.327221 (E_RNA) where: Base-Base interactions energy: -76.090 where: short stacking energy: -50.371 Base-Backbone interact. energy: -0.985 local terms energy: -71.252604 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -15.159 flat angles C4'-P-C4' energy: -19.151 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -8.485 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: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -125.764076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.764076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.764076 (E_RNA) where: Base-Base interactions energy: -57.433 where: short stacking energy: -50.542 Base-Backbone interact. energy: 0.899 local terms energy: -69.229546 where: bonds (distance) C4'-P energy: -14.873 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -8.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -119.266832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.266832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.266832 (E_RNA) where: Base-Base interactions energy: -56.746 where: short stacking energy: -38.520 Base-Backbone interact. energy: -0.142 local terms energy: -62.378537 where: bonds (distance) C4'-P energy: -13.078 bonds (distance) P-C4' energy: -17.286 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -12.929 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: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -347.641588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.641588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.641588 (E_RNA) where: Base-Base interactions energy: -226.144 where: short stacking energy: -115.104 Base-Backbone interact. energy: -0.009 local terms energy: -121.489162 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -32.635 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: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -309.038858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.038858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.038858 (E_RNA) where: Base-Base interactions energy: -199.386 where: short stacking energy: -103.258 Base-Backbone interact. energy: -0.065 local terms energy: -109.587116 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -30.772 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: 3, replica: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -279.362309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.362309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.362309 (E_RNA) where: Base-Base interactions energy: -178.497 where: short stacking energy: -102.605 Base-Backbone interact. energy: -0.833 local terms energy: -100.032742 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -26.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -297.835324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.835324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.835324 (E_RNA) where: Base-Base interactions energy: -199.025 where: short stacking energy: -86.509 Base-Backbone interact. energy: -0.342 local terms energy: -98.467683 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -27.233 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: 7 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -191.951807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.951807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.951807 (E_RNA) where: Base-Base interactions energy: -113.218 where: short stacking energy: -63.643 Base-Backbone interact. energy: -0.180 local terms energy: -78.554245 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -3.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -204.267581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.267581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.267581 (E_RNA) where: Base-Base interactions energy: -117.836 where: short stacking energy: -62.653 Base-Backbone interact. energy: 0.981 local terms energy: -87.411947 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -9.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -198.605956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.605956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.605956 (E_RNA) where: Base-Base interactions energy: -120.941 where: short stacking energy: -67.353 Base-Backbone interact. energy: -0.129 local terms energy: -77.535989 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -19.700 flat angles P-C4'-P energy: -7.065 tors. eta vs tors. theta energy: -9.210 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: 8, replica: 5 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -116.774341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.774341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.774341 (E_RNA) where: Base-Base interactions energy: -41.799 where: short stacking energy: -34.847 Base-Backbone interact. energy: -2.226 local terms energy: -72.750087 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -17.755 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -4.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -114.461687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.461687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.461687 (E_RNA) where: Base-Base interactions energy: -49.794 where: short stacking energy: -36.097 Base-Backbone interact. energy: -0.323 local terms energy: -64.344746 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -15.104 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -2.247 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: 10, replica: 1 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -120.418551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.418551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.418551 (E_RNA) where: Base-Base interactions energy: -48.147 where: short stacking energy: -43.229 Base-Backbone interact. energy: -0.111 local terms energy: -72.161337 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -13.983 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -7.115 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: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -328.212605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.212605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.212605 (E_RNA) where: Base-Base interactions energy: -208.643 where: short stacking energy: -99.994 Base-Backbone interact. energy: -0.058 local terms energy: -119.510909 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -33.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -291.694113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.694113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.694113 (E_RNA) where: Base-Base interactions energy: -186.219 where: short stacking energy: -96.336 Base-Backbone interact. energy: 0.386 local terms energy: -105.861300 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -18.429 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -29.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -296.301808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.301808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.301808 (E_RNA) where: Base-Base interactions energy: -187.267 where: short stacking energy: -96.274 Base-Backbone interact. energy: -0.989 local terms energy: -108.046342 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -27.913 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: 4, replica: 6 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -291.303431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.303431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.303431 (E_RNA) where: Base-Base interactions energy: -198.395 where: short stacking energy: -97.953 Base-Backbone interact. energy: -0.262 local terms energy: -92.646636 where: bonds (distance) C4'-P energy: -13.089 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -20.256 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -27.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -228.610684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.610684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.610684 (E_RNA) where: Base-Base interactions energy: -128.972 where: short stacking energy: -82.390 Base-Backbone interact. energy: -0.020 local terms energy: -99.618499 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -19.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -218.742172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.742172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.742172 (E_RNA) where: Base-Base interactions energy: -129.736 where: short stacking energy: -85.156 Base-Backbone interact. energy: -1.229 local terms energy: -87.776881 where: bonds (distance) C4'-P energy: -13.519 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -14.603 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: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -213.594904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.594904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.594904 (E_RNA) where: Base-Base interactions energy: -128.636 where: short stacking energy: -70.716 Base-Backbone interact. energy: -0.676 local terms energy: -84.282357 where: bonds (distance) C4'-P energy: -13.570 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -20.112 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -18.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -106.037153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.037153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.037153 (E_RNA) where: Base-Base interactions energy: -43.925 where: short stacking energy: -43.051 Base-Backbone interact. energy: -0.798 local terms energy: -61.313687 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -14.281 flat angles P-C4'-P energy: -11.698 tors. eta vs tors. theta energy: 4.005 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: 2 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -108.043467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.043467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.043467 (E_RNA) where: Base-Base interactions energy: -39.318 where: short stacking energy: -36.818 Base-Backbone interact. energy: 0.033 local terms energy: -68.757734 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -15.556 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -1.258 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: 1 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -104.877644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.877644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.877644 (E_RNA) where: Base-Base interactions energy: -41.472 where: short stacking energy: -40.445 Base-Backbone interact. energy: -0.569 local terms energy: -62.837216 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -15.873 flat angles C4'-P-C4' energy: -10.084 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -3.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -326.046498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.046498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.046498 (E_RNA) where: Base-Base interactions energy: -219.684 where: short stacking energy: -111.231 Base-Backbone interact. energy: -0.085 local terms energy: -106.277309 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -32.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -296.045030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.045030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.045030 (E_RNA) where: Base-Base interactions energy: -190.271 where: short stacking energy: -98.129 Base-Backbone interact. energy: -1.603 local terms energy: -104.170511 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -27.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -308.685765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.685765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.685765 (E_RNA) where: Base-Base interactions energy: -195.852 where: short stacking energy: -104.702 Base-Backbone interact. energy: -0.285 local terms energy: -112.548389 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -30.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -292.176356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.176356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.176356 (E_RNA) where: Base-Base interactions energy: -192.812 where: short stacking energy: -97.153 Base-Backbone interact. energy: -0.370 local terms energy: -98.993629 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -14.552 flat angles C4'-P-C4' energy: -21.777 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -24.010 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: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -220.742634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.742634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.742634 (E_RNA) where: Base-Base interactions energy: -129.870 where: short stacking energy: -79.576 Base-Backbone interact. energy: -0.160 local terms energy: -90.712879 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -16.749 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: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -199.600534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.600534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.600534 (E_RNA) where: Base-Base interactions energy: -120.345 where: short stacking energy: -71.110 Base-Backbone interact. energy: -0.048 local terms energy: -79.206937 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -13.997 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -10.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -200.579769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.579769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.579769 (E_RNA) where: Base-Base interactions energy: -122.719 where: short stacking energy: -73.839 Base-Backbone interact. energy: -0.175 local terms energy: -77.686066 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -12.709 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: 8, replica: 5 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -121.611525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.611525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.611525 (E_RNA) where: Base-Base interactions energy: -46.882 where: short stacking energy: -33.173 Base-Backbone interact. energy: -0.172 local terms energy: -74.557483 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -14.342 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -2.943 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: 2 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -113.829701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.829701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.829701 (E_RNA) where: Base-Base interactions energy: -43.668 where: short stacking energy: -40.396 Base-Backbone interact. energy: -0.144 local terms energy: -70.017558 where: bonds (distance) C4'-P energy: -10.983 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -5.323 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: 1 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -110.565851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.565851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.565851 (E_RNA) where: Base-Base interactions energy: -54.160 where: short stacking energy: -50.538 Base-Backbone interact. energy: -0.189 local terms energy: -56.216468 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -13.042 flat angles P-C4'-P energy: -5.819 tors. eta vs tors. theta energy: -1.565 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: 87 Temperature: 0.900000 Total energy: -333.175975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.175975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.175975 (E_RNA) where: Base-Base interactions energy: -219.220 where: short stacking energy: -103.931 Base-Backbone interact. energy: -0.294 local terms energy: -113.661847 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -32.186 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: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -318.611904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.611904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.611904 (E_RNA) where: Base-Base interactions energy: -200.707 where: short stacking energy: -106.318 Base-Backbone interact. energy: -0.015 local terms energy: -117.889265 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -32.610 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: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -279.567165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.567165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.567165 (E_RNA) where: Base-Base interactions energy: -182.028 where: short stacking energy: -102.386 Base-Backbone interact. energy: -0.497 local terms energy: -97.042640 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -16.316 flat angles C4'-P-C4' energy: -20.228 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -26.971 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: 4, replica: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -294.321393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.321393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.321393 (E_RNA) where: Base-Base interactions energy: -196.250 where: short stacking energy: -95.089 Base-Backbone interact. energy: -0.558 local terms energy: -97.513000 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -9.257 tors. eta vs tors. theta energy: -26.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -227.257851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.257851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.257851 (E_RNA) where: Base-Base interactions energy: -137.118 where: short stacking energy: -90.174 Base-Backbone interact. energy: -0.006 local terms energy: -90.134076 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -17.136 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -20.682 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: 6, replica: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -196.205223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.205223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.205223 (E_RNA) where: Base-Base interactions energy: -111.833 where: short stacking energy: -69.155 Base-Backbone interact. energy: -0.419 local terms energy: -83.953329 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -15.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -182.187078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.187078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.187078 (E_RNA) where: Base-Base interactions energy: -104.870 where: short stacking energy: -63.570 Base-Backbone interact. energy: -0.088 local terms energy: -77.229347 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -20.967 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: -11.242 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: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -130.221759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.221759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.221759 (E_RNA) where: Base-Base interactions energy: -54.055 where: short stacking energy: -54.055 Base-Backbone interact. energy: 0.168 local terms energy: -76.335288 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -19.153 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -10.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -119.154199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.154199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.154199 (E_RNA) where: Base-Base interactions energy: -43.528 where: short stacking energy: -40.714 Base-Backbone interact. energy: -0.101 local terms energy: -75.525596 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -2.740 tors. eta vs tors. theta energy: -8.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -113.699104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.699104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.699104 (E_RNA) where: Base-Base interactions energy: -50.065 where: short stacking energy: -35.564 Base-Backbone interact. energy: -0.137 local terms energy: -63.496662 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -14.013 flat angles P-C4'-P energy: -8.922 tors. eta vs tors. theta energy: -2.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -322.684422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.684422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.684422 (E_RNA) where: Base-Base interactions energy: -210.379 where: short stacking energy: -113.076 Base-Backbone interact. energy: -0.020 local terms energy: -112.285828 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -33.300 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: 3 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -326.923052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.923052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.923052 (E_RNA) where: Base-Base interactions energy: -220.371 where: short stacking energy: -112.473 Base-Backbone interact. energy: -0.312 local terms energy: -106.240690 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -33.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -301.517477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.517477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.517477 (E_RNA) where: Base-Base interactions energy: -195.665 where: short stacking energy: -101.616 Base-Backbone interact. energy: -1.915 local terms energy: -103.937026 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -28.932 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: 4, replica: 8 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -258.580906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.580906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.580906 (E_RNA) where: Base-Base interactions energy: -166.433 where: short stacking energy: -76.689 Base-Backbone interact. energy: -0.648 local terms energy: -91.500615 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: -20.034 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: 7 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -198.494308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.494308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.494308 (E_RNA) where: Base-Base interactions energy: -116.416 where: short stacking energy: -69.380 Base-Backbone interact. energy: -0.515 local terms energy: -81.563129 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -15.062 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -13.161 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: 6, replica: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -175.403619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.403619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.403619 (E_RNA) where: Base-Base interactions energy: -97.917 where: short stacking energy: -60.578 Base-Backbone interact. energy: -1.008 local terms energy: -76.478806 where: bonds (distance) C4'-P energy: -14.920 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -9.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -169.868539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.868539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.868539 (E_RNA) where: Base-Base interactions energy: -100.380 where: short stacking energy: -55.626 Base-Backbone interact. energy: 0.147 local terms energy: -69.635273 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -20.870 flat angles P-C4'-P energy: -7.119 tors. eta vs tors. theta energy: -5.147 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: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -115.113637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.113637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.113637 (E_RNA) where: Base-Base interactions energy: -52.359 where: short stacking energy: -30.230 Base-Backbone interact. energy: -0.364 local terms energy: -62.390004 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -15.738 flat angles P-C4'-P energy: -7.969 tors. eta vs tors. theta energy: -0.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -125.320830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.320830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.320830 (E_RNA) where: Base-Base interactions energy: -53.554 where: short stacking energy: -51.412 Base-Backbone interact. energy: 0.027 local terms energy: -71.793411 where: bonds (distance) C4'-P energy: -10.372 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -7.842 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: 5 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -116.415908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.415908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.415908 (E_RNA) where: Base-Base interactions energy: -57.279 where: short stacking energy: -49.501 Base-Backbone interact. energy: -0.218 local terms energy: -58.919548 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -4.551 flat angles P-C4'-P energy: -9.183 tors. eta vs tors. theta energy: -8.199 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: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -322.011155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.011155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.011155 (E_RNA) where: Base-Base interactions energy: -206.066 where: short stacking energy: -108.293 Base-Backbone interact. energy: -0.008 local terms energy: -115.937217 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -33.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -315.735839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.735839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.735839 (E_RNA) where: Base-Base interactions energy: -204.086 where: short stacking energy: -111.142 Base-Backbone interact. energy: -0.701 local terms energy: -110.948286 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -31.826 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: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -311.821677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.821677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.821677 (E_RNA) where: Base-Base interactions energy: -201.096 where: short stacking energy: -103.388 Base-Backbone interact. energy: -0.012 local terms energy: -110.713822 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -30.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -260.901161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.901161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.901161 (E_RNA) where: Base-Base interactions energy: -151.745 where: short stacking energy: -82.921 Base-Backbone interact. energy: 0.455 local terms energy: -109.610896 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -28.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -214.736961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.736961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.736961 (E_RNA) where: Base-Base interactions energy: -133.905 where: short stacking energy: -82.570 Base-Backbone interact. energy: -0.118 local terms energy: -80.713837 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -14.507 flat angles C4'-P-C4' energy: -15.126 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -16.833 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: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -186.572187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.572187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.572187 (E_RNA) where: Base-Base interactions energy: -110.012 where: short stacking energy: -67.733 Base-Backbone interact. energy: -0.594 local terms energy: -75.965895 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -12.290 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -17.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -201.826882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.826882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.826882 (E_RNA) where: Base-Base interactions energy: -123.957 where: short stacking energy: -79.664 Base-Backbone interact. energy: -0.603 local terms energy: -77.267378 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -19.407 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -14.474 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: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -141.793518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.793518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.793518 (E_RNA) where: Base-Base interactions energy: -73.223 where: short stacking energy: -46.783 Base-Backbone interact. energy: -0.087 local terms energy: -68.483767 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -1.648 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: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -103.216066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.216066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.216066 (E_RNA) where: Base-Base interactions energy: -45.862 where: short stacking energy: -42.817 Base-Backbone interact. energy: -0.118 local terms energy: -57.236394 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -15.353 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: 1.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -111.480766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.480766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.480766 (E_RNA) where: Base-Base interactions energy: -53.060 where: short stacking energy: -41.364 Base-Backbone interact. energy: -2.166 local terms energy: -56.254898 where: bonds (distance) C4'-P energy: -11.311 bonds (distance) P-C4' energy: -14.094 flat angles C4'-P-C4' energy: -11.941 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -5.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -320.402203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.402203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.402203 (E_RNA) where: Base-Base interactions energy: -205.903 where: short stacking energy: -103.692 Base-Backbone interact. energy: -0.409 local terms energy: -114.090392 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -33.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -307.496313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.496313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.496313 (E_RNA) where: Base-Base interactions energy: -204.274 where: short stacking energy: -100.518 Base-Backbone interact. energy: -0.021 local terms energy: -103.200898 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -26.066 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: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -313.366905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.366905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.366905 (E_RNA) where: Base-Base interactions energy: -210.370 where: short stacking energy: -91.453 Base-Backbone interact. energy: -1.419 local terms energy: -101.578023 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -23.448 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: 4, replica: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -270.968162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.968162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.968162 (E_RNA) where: Base-Base interactions energy: -163.852 where: short stacking energy: -96.854 Base-Backbone interact. energy: -1.693 local terms energy: -105.422782 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -28.065 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: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -207.478300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.478300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.478300 (E_RNA) where: Base-Base interactions energy: -119.203 where: short stacking energy: -73.188 Base-Backbone interact. energy: 1.582 local terms energy: -89.857015 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -13.552 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: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -189.082745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.082745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.082745 (E_RNA) where: Base-Base interactions energy: -118.345 where: short stacking energy: -60.205 Base-Backbone interact. energy: 0.127 local terms energy: -70.864113 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -15.852 flat angles C4'-P-C4' energy: -16.741 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -6.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -202.787000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.787000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.787000 (E_RNA) where: Base-Base interactions energy: -120.075 where: short stacking energy: -73.885 Base-Backbone interact. energy: -0.064 local terms energy: -82.648393 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -13.271 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: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -132.840120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.840120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.840120 (E_RNA) where: Base-Base interactions energy: -77.230 where: short stacking energy: -49.058 Base-Backbone interact. energy: -0.199 local terms energy: -55.410955 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -16.064 flat angles P-C4'-P energy: -2.895 tors. eta vs tors. theta energy: -3.722 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: 9, replica: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -122.931785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.931785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.931785 (E_RNA) where: Base-Base interactions energy: -53.538 where: short stacking energy: -52.838 Base-Backbone interact. energy: -0.176 local terms energy: -69.217454 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -10.388 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -11.468 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: 10, replica: 5 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -116.233372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.233372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.233372 (E_RNA) where: Base-Base interactions energy: -48.488 where: short stacking energy: -46.689 Base-Backbone interact. energy: 0.632 local terms energy: -68.377148 where: bonds (distance) C4'-P energy: -10.536 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -6.897 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: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -312.783237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.783237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.783237 (E_RNA) where: Base-Base interactions energy: -201.544 where: short stacking energy: -105.683 Base-Backbone interact. energy: -0.019 local terms energy: -111.219960 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -31.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -314.214432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.214432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.214432 (E_RNA) where: Base-Base interactions energy: -209.975 where: short stacking energy: -96.722 Base-Backbone interact. energy: -0.063 local terms energy: -104.175968 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -26.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -302.672133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.672133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.672133 (E_RNA) where: Base-Base interactions energy: -194.955 where: short stacking energy: -96.661 Base-Backbone interact. energy: -0.351 local terms energy: -107.365943 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -25.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -270.414752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.414752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.414752 (E_RNA) where: Base-Base interactions energy: -179.764 where: short stacking energy: -78.240 Base-Backbone interact. energy: 0.121 local terms energy: -90.772039 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -16.944 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -21.263 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: 5, replica: 7 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -203.299970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.299970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.299970 (E_RNA) where: Base-Base interactions energy: -122.645 where: short stacking energy: -76.072 Base-Backbone interact. energy: -0.233 local terms energy: -80.422143 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -18.997 flat angles P-C4'-P energy: -7.384 tors. eta vs tors. theta energy: -14.062 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: 9 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -208.804344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.804344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.804344 (E_RNA) where: Base-Base interactions energy: -128.906 where: short stacking energy: -80.659 Base-Backbone interact. energy: -0.034 local terms energy: -79.864963 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -17.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -193.258482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.258482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.258482 (E_RNA) where: Base-Base interactions energy: -106.297 where: short stacking energy: -63.494 Base-Backbone interact. energy: -0.025 local terms energy: -86.935671 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -8.334 tors. eta vs tors. theta energy: -14.860 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: 1 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -119.999209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.999209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.999209 (E_RNA) where: Base-Base interactions energy: -50.635 where: short stacking energy: -35.481 Base-Backbone interact. energy: -1.469 local terms energy: -67.895699 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -14.919 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: 1.471 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: 9, replica: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -125.111494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.111494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.111494 (E_RNA) where: Base-Base interactions energy: -52.270 where: short stacking energy: -46.135 Base-Backbone interact. energy: -1.850 local terms energy: -70.991915 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -9.677 tors. eta vs tors. theta energy: -2.500 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: 10, replica: 5 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -96.734710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.734710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.734710 (E_RNA) where: Base-Base interactions energy: -34.004 where: short stacking energy: -33.163 Base-Backbone interact. energy: -0.409 local terms energy: -62.321795 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -14.198 flat angles C4'-P-C4' energy: -13.736 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -0.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -309.548191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.548191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.548191 (E_RNA) where: Base-Base interactions energy: -200.801 where: short stacking energy: -100.939 Base-Backbone interact. energy: -0.952 local terms energy: -107.794629 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -31.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -318.832702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.832702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.832702 (E_RNA) where: Base-Base interactions energy: -209.942 where: short stacking energy: -99.160 Base-Backbone interact. energy: -0.834 local terms energy: -108.057393 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -26.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -299.784394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.784394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.784394 (E_RNA) where: Base-Base interactions energy: -196.376 where: short stacking energy: -91.494 Base-Backbone interact. energy: -2.876 local terms energy: -100.532665 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -23.353 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: 4 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -296.762154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.762154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.762154 (E_RNA) where: Base-Base interactions energy: -195.276 where: short stacking energy: -88.624 Base-Backbone interact. energy: 0.213 local terms energy: -101.698772 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -22.355 flat angles P-C4'-P energy: -9.227 tors. eta vs tors. theta energy: -29.693 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: 92 Temperature: 1.100000 Total energy: -210.855721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.855721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.855721 (E_RNA) where: Base-Base interactions energy: -120.290 where: short stacking energy: -74.433 Base-Backbone interact. energy: 0.751 local terms energy: -91.316812 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -19.912 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: 6, replica: 7 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -210.748043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.748043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.748043 (E_RNA) where: Base-Base interactions energy: -120.331 where: short stacking energy: -61.363 Base-Backbone interact. energy: -0.019 local terms energy: -90.398108 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: -15.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -181.183312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.183312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.183312 (E_RNA) where: Base-Base interactions energy: -104.146 where: short stacking energy: -56.237 Base-Backbone interact. energy: -1.122 local terms energy: -75.916014 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -11.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -117.953501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.953501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.953501 (E_RNA) where: Base-Base interactions energy: -50.956 where: short stacking energy: -50.078 Base-Backbone interact. energy: -0.129 local terms energy: -66.868182 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -9.219 tors. eta vs tors. theta energy: -5.394 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: 9, replica: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -115.684871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.684871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.684871 (E_RNA) where: Base-Base interactions energy: -45.167 where: short stacking energy: -43.765 Base-Backbone interact. energy: 0.267 local terms energy: -70.785203 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -12.112 flat angles P-C4'-P energy: -8.101 tors. eta vs tors. theta energy: -9.697 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: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -103.662711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.662711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.662711 (E_RNA) where: Base-Base interactions energy: -39.721 where: short stacking energy: -34.821 Base-Backbone interact. energy: -0.255 local terms energy: -63.686784 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -13.579 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: 1.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -326.383459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.383459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.383459 (E_RNA) where: Base-Base interactions energy: -210.461 where: short stacking energy: -109.052 Base-Backbone interact. energy: -1.423 local terms energy: -114.499600 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -32.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -306.842752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.842752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.842752 (E_RNA) where: Base-Base interactions energy: -204.823 where: short stacking energy: -100.720 Base-Backbone interact. energy: -0.898 local terms energy: -101.122486 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -30.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -312.999834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.999834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.999834 (E_RNA) where: Base-Base interactions energy: -207.757 where: short stacking energy: -99.767 Base-Backbone interact. energy: -0.958 local terms energy: -104.285101 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -27.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -302.028847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.028847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.028847 (E_RNA) where: Base-Base interactions energy: -197.398 where: short stacking energy: -98.242 Base-Backbone interact. energy: -0.378 local terms energy: -104.252579 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -27.821 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: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -217.845823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.845823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.845823 (E_RNA) where: Base-Base interactions energy: -129.659 where: short stacking energy: -78.786 Base-Backbone interact. energy: -0.263 local terms energy: -87.923962 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -15.072 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -17.534 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: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -213.038818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.038818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.038818 (E_RNA) where: Base-Base interactions energy: -116.952 where: short stacking energy: -79.045 Base-Backbone interact. energy: -0.789 local terms energy: -95.298200 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -18.778 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: 7, replica: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -207.785310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.785310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.785310 (E_RNA) where: Base-Base interactions energy: -132.123 where: short stacking energy: -73.575 Base-Backbone interact. energy: -0.836 local terms energy: -74.826479 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -11.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -120.165457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.165457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.165457 (E_RNA) where: Base-Base interactions energy: -51.377 where: short stacking energy: -44.322 Base-Backbone interact. energy: 1.823 local terms energy: -70.611393 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -15.879 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -10.114 tors. eta vs tors. theta energy: -7.392 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: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -127.679236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.679236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.679236 (E_RNA) where: Base-Base interactions energy: -51.528 where: short stacking energy: -48.713 Base-Backbone interact. energy: -0.096 local terms energy: -76.055227 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -9.696 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: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -125.690601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.690601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.690601 (E_RNA) where: Base-Base interactions energy: -60.518 where: short stacking energy: -43.333 Base-Backbone interact. energy: -0.235 local terms energy: -64.937463 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -16.270 flat angles P-C4'-P energy: -6.668 tors. eta vs tors. theta energy: -9.021 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: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -307.545541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.545541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.545541 (E_RNA) where: Base-Base interactions energy: -204.849 where: short stacking energy: -99.316 Base-Backbone interact. energy: -0.164 local terms energy: -102.532987 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -27.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -318.850774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.850774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.850774 (E_RNA) where: Base-Base interactions energy: -212.839 where: short stacking energy: -112.111 Base-Backbone interact. energy: -0.040 local terms energy: -105.971819 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -32.102 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: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -318.618718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.618718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.618718 (E_RNA) where: Base-Base interactions energy: -210.901 where: short stacking energy: -99.166 Base-Backbone interact. energy: -0.167 local terms energy: -107.550343 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -13.030 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -32.845 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: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -292.435975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.435975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.435975 (E_RNA) where: Base-Base interactions energy: -184.136 where: short stacking energy: -94.196 Base-Backbone interact. energy: -0.042 local terms energy: -108.258486 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -25.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -217.739696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.739696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.739696 (E_RNA) where: Base-Base interactions energy: -136.197 where: short stacking energy: -63.021 Base-Backbone interact. energy: -0.100 local terms energy: -81.443336 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -16.949 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -14.849 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: 6, replica: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -204.792885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.792885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.792885 (E_RNA) where: Base-Base interactions energy: -124.558 where: short stacking energy: -76.973 Base-Backbone interact. energy: -0.175 local terms energy: -80.059601 where: bonds (distance) C4'-P energy: -7.006 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -15.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -193.320966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.320966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.320966 (E_RNA) where: Base-Base interactions energy: -117.171 where: short stacking energy: -66.718 Base-Backbone interact. energy: -0.125 local terms energy: -76.024551 where: bonds (distance) C4'-P energy: -12.408 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -7.153 tors. eta vs tors. theta energy: -14.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -122.957790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.957790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.957790 (E_RNA) where: Base-Base interactions energy: -42.866 where: short stacking energy: -40.573 Base-Backbone interact. energy: -0.143 local terms energy: -79.949513 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -13.126 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: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -96.958787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.958787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.958787 (E_RNA) where: Base-Base interactions energy: -38.821 where: short stacking energy: -35.046 Base-Backbone interact. energy: -0.205 local terms energy: -57.932600 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -12.822 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: 0.238 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: 10, replica: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -115.214095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.214095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.214095 (E_RNA) where: Base-Base interactions energy: -46.081 where: short stacking energy: -42.982 Base-Backbone interact. energy: -0.208 local terms energy: -68.925655 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -13.445 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -6.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -318.993819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.993819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.993819 (E_RNA) where: Base-Base interactions energy: -210.987 where: short stacking energy: -98.188 Base-Backbone interact. energy: -0.221 local terms energy: -107.785984 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -30.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -308.890312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.890312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.890312 (E_RNA) where: Base-Base interactions energy: -195.267 where: short stacking energy: -98.293 Base-Backbone interact. energy: -1.024 local terms energy: -112.598591 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -28.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -307.275303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.275303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.275303 (E_RNA) where: Base-Base interactions energy: -202.071 where: short stacking energy: -96.488 Base-Backbone interact. energy: -0.192 local terms energy: -105.012169 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -19.987 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -28.983 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: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -302.694643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.694643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.694643 (E_RNA) where: Base-Base interactions energy: -192.585 where: short stacking energy: -95.981 Base-Backbone interact. energy: -0.382 local terms energy: -109.727341 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -26.104 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: 5, replica: 7 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -213.231574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.231574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.231574 (E_RNA) where: Base-Base interactions energy: -125.213 where: short stacking energy: -77.193 Base-Backbone interact. energy: -0.296 local terms energy: -87.722771 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -17.346 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: 9 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -214.289861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.289861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.289861 (E_RNA) where: Base-Base interactions energy: -124.001 where: short stacking energy: -73.387 Base-Backbone interact. energy: -0.149 local terms energy: -90.140176 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -19.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -196.304085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.304085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.304085 (E_RNA) where: Base-Base interactions energy: -112.617 where: short stacking energy: -63.228 Base-Backbone interact. energy: -0.429 local terms energy: -83.258261 where: bonds (distance) C4'-P energy: -11.614 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -15.431 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: 8, replica: 5 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -127.885113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.885113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.885113 (E_RNA) where: Base-Base interactions energy: -61.535 where: short stacking energy: -53.482 Base-Backbone interact. energy: -0.047 local terms energy: -66.302816 where: bonds (distance) C4'-P energy: -7.714 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -6.809 tors. eta vs tors. theta energy: -13.657 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: 9, replica: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -121.351174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.351174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.351174 (E_RNA) where: Base-Base interactions energy: -45.275 where: short stacking energy: -45.275 Base-Backbone interact. energy: -0.204 local terms energy: -75.872241 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -12.655 flat angles P-C4'-P energy: -7.796 tors. eta vs tors. theta energy: -12.769 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: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -104.553684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.553684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.553684 (E_RNA) where: Base-Base interactions energy: -34.694 where: short stacking energy: -34.694 Base-Backbone interact. energy: -1.024 local terms energy: -68.835901 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -12.367 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: 1.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -314.748261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.748261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.748261 (E_RNA) where: Base-Base interactions energy: -206.792 where: short stacking energy: -92.926 Base-Backbone interact. energy: -0.234 local terms energy: -107.722060 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -27.740 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: 2, replica: 6 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -313.928670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.928670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.928670 (E_RNA) where: Base-Base interactions energy: -209.742 where: short stacking energy: -101.236 Base-Backbone interact. energy: -0.134 local terms energy: -104.052613 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -24.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -314.108812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.108812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.108812 (E_RNA) where: Base-Base interactions energy: -208.929 where: short stacking energy: -103.451 Base-Backbone interact. energy: -0.168 local terms energy: -105.011811 where: bonds (distance) C4'-P energy: -13.843 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -30.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -306.207506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.207506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.207506 (E_RNA) where: Base-Base interactions energy: -204.169 where: short stacking energy: -101.531 Base-Backbone interact. energy: -1.295 local terms energy: -100.744318 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -22.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -212.244725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.244725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.244725 (E_RNA) where: Base-Base interactions energy: -116.949 where: short stacking energy: -68.382 Base-Backbone interact. energy: -0.816 local terms energy: -94.479640 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -18.929 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: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -203.147227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.147227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.147227 (E_RNA) where: Base-Base interactions energy: -122.789 where: short stacking energy: -68.340 Base-Backbone interact. energy: -0.480 local terms energy: -79.877727 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -10.271 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: 7, replica: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -176.094212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.094212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.094212 (E_RNA) where: Base-Base interactions energy: -105.604 where: short stacking energy: -60.425 Base-Backbone interact. energy: -0.319 local terms energy: -70.171703 where: bonds (distance) C4'-P energy: -11.098 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -4.147 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: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -120.419249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.419249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.419249 (E_RNA) where: Base-Base interactions energy: -35.829 where: short stacking energy: -37.229 Base-Backbone interact. energy: -3.025 local terms energy: -81.565216 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -6.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -131.452909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.452909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.452909 (E_RNA) where: Base-Base interactions energy: -51.452 where: short stacking energy: -48.325 Base-Backbone interact. energy: 2.165 local terms energy: -82.165773 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -12.397 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: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -110.477065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.477065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.477065 (E_RNA) where: Base-Base interactions energy: -48.886 where: short stacking energy: -38.777 Base-Backbone interact. energy: -0.319 local terms energy: -61.271955 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -8.545 tors. eta vs tors. theta energy: -7.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -313.187916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.187916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.187916 (E_RNA) where: Base-Base interactions energy: -200.770 where: short stacking energy: -100.850 Base-Backbone interact. energy: -0.031 local terms energy: -112.387545 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -25.554 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: 3 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -327.625694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.625694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.625694 (E_RNA) where: Base-Base interactions energy: -217.916 where: short stacking energy: -102.336 Base-Backbone interact. energy: -0.054 local terms energy: -109.655467 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -29.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -299.094788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.094788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.094788 (E_RNA) where: Base-Base interactions energy: -201.262 where: short stacking energy: -93.574 Base-Backbone interact. energy: -0.595 local terms energy: -97.237979 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -14.928 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -26.739 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: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -292.995267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.995267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.995267 (E_RNA) where: Base-Base interactions energy: -194.372 where: short stacking energy: -98.291 Base-Backbone interact. energy: -0.366 local terms energy: -98.257196 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -15.380 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: 5, replica: 9 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -206.377926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.377926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.377926 (E_RNA) where: Base-Base interactions energy: -119.041 where: short stacking energy: -76.216 Base-Backbone interact. energy: -0.193 local terms energy: -87.143895 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -15.931 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -15.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -221.009968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.009968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.009968 (E_RNA) where: Base-Base interactions energy: -123.862 where: short stacking energy: -75.331 Base-Backbone interact. energy: -0.254 local terms energy: -96.894065 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -14.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -182.082197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.082197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.082197 (E_RNA) where: Base-Base interactions energy: -106.705 where: short stacking energy: -59.179 Base-Backbone interact. energy: 0.353 local terms energy: -75.729978 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -14.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -129.387433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.387433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.387433 (E_RNA) where: Base-Base interactions energy: -64.177 where: short stacking energy: -50.294 Base-Backbone interact. energy: -0.487 local terms energy: -64.722614 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: 0.623 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: 5 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -108.760210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.760210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.760210 (E_RNA) where: Base-Base interactions energy: -39.336 where: short stacking energy: -37.166 Base-Backbone interact. energy: -0.138 local terms energy: -69.286349 where: bonds (distance) C4'-P energy: -14.200 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -14.636 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: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -108.371672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.371672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.371672 (E_RNA) where: Base-Base interactions energy: -42.593 where: short stacking energy: -41.168 Base-Backbone interact. energy: -0.114 local terms energy: -65.664562 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -12.884 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -1.440 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: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -327.405872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.405872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.405872 (E_RNA) where: Base-Base interactions energy: -212.267 where: short stacking energy: -106.668 Base-Backbone interact. energy: -0.161 local terms energy: -114.977969 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -22.490 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -31.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -312.312424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.312424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.312424 (E_RNA) where: Base-Base interactions energy: -208.811 where: short stacking energy: -92.239 Base-Backbone interact. energy: -1.094 local terms energy: -102.406961 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -28.772 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: 3, replica: 6 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -300.776922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.776922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.776922 (E_RNA) where: Base-Base interactions energy: -193.230 where: short stacking energy: -100.184 Base-Backbone interact. energy: -0.209 local terms energy: -107.337225 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -25.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -303.226955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.226955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.226955 (E_RNA) where: Base-Base interactions energy: -199.976 where: short stacking energy: -97.310 Base-Backbone interact. energy: -0.263 local terms energy: -102.987178 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -30.078 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: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -229.183446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.183446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.183446 (E_RNA) where: Base-Base interactions energy: -130.580 where: short stacking energy: -81.898 Base-Backbone interact. energy: -1.155 local terms energy: -97.447648 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -21.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -214.344261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.344261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.344261 (E_RNA) where: Base-Base interactions energy: -124.660 where: short stacking energy: -81.677 Base-Backbone interact. energy: 0.691 local terms energy: -90.375243 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -19.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -162.951263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.951263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.951263 (E_RNA) where: Base-Base interactions energy: -88.452 where: short stacking energy: -48.477 Base-Backbone interact. energy: -2.207 local terms energy: -72.292165 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -5.386 tors. eta vs tors. theta energy: -5.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -121.083621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.083621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.083621 (E_RNA) where: Base-Base interactions energy: -44.177 where: short stacking energy: -44.177 Base-Backbone interact. energy: 0.174 local terms energy: -77.080667 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -2.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -112.912227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.912227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.912227 (E_RNA) where: Base-Base interactions energy: -48.803 where: short stacking energy: -40.718 Base-Backbone interact. energy: 1.704 local terms energy: -65.813741 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -18.699 flat angles P-C4'-P energy: -8.903 tors. eta vs tors. theta energy: -0.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -105.493783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.493783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.493783 (E_RNA) where: Base-Base interactions energy: -42.833 where: short stacking energy: -35.307 Base-Backbone interact. energy: -0.321 local terms energy: -62.340153 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -12.199 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -4.406 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: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -334.168428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.168428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.168428 (E_RNA) where: Base-Base interactions energy: -219.883 where: short stacking energy: -109.923 Base-Backbone interact. energy: 0.407 local terms energy: -114.692526 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -32.563 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: 2, replica: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -311.534019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.534019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.534019 (E_RNA) where: Base-Base interactions energy: -205.446 where: short stacking energy: -107.093 Base-Backbone interact. energy: -0.015 local terms energy: -106.073488 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -29.523 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: 3, replica: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -313.212752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.212752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.212752 (E_RNA) where: Base-Base interactions energy: -202.685 where: short stacking energy: -98.231 Base-Backbone interact. energy: -1.011 local terms energy: -109.516670 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -27.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -304.229149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.229149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.229149 (E_RNA) where: Base-Base interactions energy: -200.258 where: short stacking energy: -109.402 Base-Backbone interact. energy: -0.617 local terms energy: -103.354077 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -27.682 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: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -223.111886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.111886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.111886 (E_RNA) where: Base-Base interactions energy: -127.058 where: short stacking energy: -80.288 Base-Backbone interact. energy: 1.390 local terms energy: -97.444050 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -13.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -183.627727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.627727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.627727 (E_RNA) where: Base-Base interactions energy: -101.502 where: short stacking energy: -49.441 Base-Backbone interact. energy: -1.732 local terms energy: -80.393521 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -8.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -189.009169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.009169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.009169 (E_RNA) where: Base-Base interactions energy: -112.009 where: short stacking energy: -61.646 Base-Backbone interact. energy: -0.175 local terms energy: -76.825526 where: bonds (distance) C4'-P energy: -11.005 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -14.595 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -17.834 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: 1 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -140.193797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.193797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.193797 (E_RNA) where: Base-Base interactions energy: -66.918 where: short stacking energy: -54.884 Base-Backbone interact. energy: 0.614 local terms energy: -73.889309 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -18.540 flat angles P-C4'-P energy: -7.527 tors. eta vs tors. theta energy: -8.865 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: 9, replica: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -124.705289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.705289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.705289 (E_RNA) where: Base-Base interactions energy: -50.407 where: short stacking energy: -50.407 Base-Backbone interact. energy: 1.297 local terms energy: -75.595832 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -6.364 tors. eta vs tors. theta energy: -9.501 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: 10, replica: 5 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -103.412831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.412831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.412831 (E_RNA) where: Base-Base interactions energy: -43.679 where: short stacking energy: -38.372 Base-Backbone interact. energy: -0.303 local terms energy: -59.430781 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -10.508 flat angles P-C4'-P energy: -8.293 tors. eta vs tors. theta energy: -4.592 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: 1, replica: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -318.050931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.050931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.050931 (E_RNA) where: Base-Base interactions energy: -208.245 where: short stacking energy: -108.688 Base-Backbone interact. energy: -0.432 local terms energy: -109.373476 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -32.173 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: 2, replica: 3 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -326.792079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.792079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.792079 (E_RNA) where: Base-Base interactions energy: -221.920 where: short stacking energy: -113.243 Base-Backbone interact. energy: -0.280 local terms energy: -104.591542 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -30.677 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: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -311.123524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.123524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.123524 (E_RNA) where: Base-Base interactions energy: -209.068 where: short stacking energy: -114.358 Base-Backbone interact. energy: -0.225 local terms energy: -101.830268 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -30.804 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: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -309.444249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.444249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.444249 (E_RNA) where: Base-Base interactions energy: -200.181 where: short stacking energy: -96.939 Base-Backbone interact. energy: 0.193 local terms energy: -109.457085 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -27.667 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: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -247.075720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.075720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.075720 (E_RNA) where: Base-Base interactions energy: -157.975 where: short stacking energy: -94.772 Base-Backbone interact. energy: -0.287 local terms energy: -88.813552 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -23.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -185.376020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.376020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.376020 (E_RNA) where: Base-Base interactions energy: -104.340 where: short stacking energy: -59.293 Base-Backbone interact. energy: -0.784 local terms energy: -80.252324 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -13.889 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -12.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -191.599109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.599109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.599109 (E_RNA) where: Base-Base interactions energy: -114.419 where: short stacking energy: -66.649 Base-Backbone interact. energy: -0.793 local terms energy: -76.387210 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -14.946 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -9.310 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: 1 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -115.149544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.149544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.149544 (E_RNA) where: Base-Base interactions energy: -44.833 where: short stacking energy: -44.833 Base-Backbone interact. energy: 3.813 local terms energy: -74.129620 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -6.299 tors. eta vs tors. theta energy: -8.276 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: 9, replica: 5 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -125.003004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.003004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.003004 (E_RNA) where: Base-Base interactions energy: -50.921 where: short stacking energy: -50.921 Base-Backbone interact. energy: -0.269 local terms energy: -73.813662 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -13.761 flat angles P-C4'-P energy: -11.061 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: 10, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -109.646510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.646510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.646510 (E_RNA) where: Base-Base interactions energy: -34.476 where: short stacking energy: -31.538 Base-Backbone interact. energy: 0.708 local terms energy: -75.878807 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -1.352 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: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -322.168686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.168686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.168686 (E_RNA) where: Base-Base interactions energy: -218.605 where: short stacking energy: -105.571 Base-Backbone interact. energy: -0.799 local terms energy: -102.764344 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -13.454 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: 2, replica: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -310.811504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.811504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.811504 (E_RNA) where: Base-Base interactions energy: -195.211 where: short stacking energy: -103.097 Base-Backbone interact. energy: -1.351 local terms energy: -114.250175 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -27.548 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: 3, replica: 3 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -316.463843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.463843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.463843 (E_RNA) where: Base-Base interactions energy: -212.580 where: short stacking energy: -90.016 Base-Backbone interact. energy: -0.001 local terms energy: -103.883043 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -33.437 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: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -311.089726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.089726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.089726 (E_RNA) where: Base-Base interactions energy: -199.196 where: short stacking energy: -92.951 Base-Backbone interact. energy: -0.776 local terms energy: -111.117450 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -28.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -210.771757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.771757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.771757 (E_RNA) where: Base-Base interactions energy: -119.460 where: short stacking energy: -71.068 Base-Backbone interact. energy: -0.163 local terms energy: -91.148464 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -19.681 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: 6, replica: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -201.326300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.326300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.326300 (E_RNA) where: Base-Base interactions energy: -107.447 where: short stacking energy: -72.505 Base-Backbone interact. energy: -0.714 local terms energy: -93.166124 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -17.299 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -16.283 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: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -201.556670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.556670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.556670 (E_RNA) where: Base-Base interactions energy: -118.016 where: short stacking energy: -69.016 Base-Backbone interact. energy: -0.279 local terms energy: -83.260940 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -15.754 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: 8, replica: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -137.049528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.049528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.049528 (E_RNA) where: Base-Base interactions energy: -58.638 where: short stacking energy: -57.650 Base-Backbone interact. energy: -0.028 local terms energy: -78.383714 where: bonds (distance) C4'-P energy: -14.070 bonds (distance) P-C4' energy: -13.795 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -12.755 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: 9, replica: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -119.657782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.657782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.657782 (E_RNA) where: Base-Base interactions energy: -47.040 where: short stacking energy: -46.922 Base-Backbone interact. energy: -1.132 local terms energy: -71.486440 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -14.597 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -4.324 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: 10, replica: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -101.643485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.643485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.643485 (E_RNA) where: Base-Base interactions energy: -29.277 where: short stacking energy: -26.684 Base-Backbone interact. energy: -0.508 local terms energy: -71.858787 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -2.501 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: 1, replica: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -321.980372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.980372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.980372 (E_RNA) where: Base-Base interactions energy: -214.867 where: short stacking energy: -106.477 Base-Backbone interact. energy: -0.033 local terms energy: -107.079829 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -27.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -309.014905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.014905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.014905 (E_RNA) where: Base-Base interactions energy: -191.615 where: short stacking energy: -89.048 Base-Backbone interact. energy: -2.984 local terms energy: -114.415749 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -18.232 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: 3, replica: 8 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -312.119298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.119298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.119298 (E_RNA) where: Base-Base interactions energy: -204.777 where: short stacking energy: -106.828 Base-Backbone interact. energy: 0.195 local terms energy: -107.536824 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -28.769 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: 4, replica: 3 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -292.457079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.457079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.457079 (E_RNA) where: Base-Base interactions energy: -192.851 where: short stacking energy: -93.487 Base-Backbone interact. energy: -0.182 local terms energy: -99.424418 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -24.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -215.499379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.499379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.499379 (E_RNA) where: Base-Base interactions energy: -126.623 where: short stacking energy: -79.536 Base-Backbone interact. energy: -0.145 local terms energy: -88.731744 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -16.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -186.386025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.386025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.386025 (E_RNA) where: Base-Base interactions energy: -113.631 where: short stacking energy: -69.850 Base-Backbone interact. energy: -0.426 local terms energy: -72.329409 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -15.306 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: -12.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -206.564314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.564314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.564314 (E_RNA) where: Base-Base interactions energy: -123.168 where: short stacking energy: -72.065 Base-Backbone interact. energy: -0.506 local terms energy: -82.889913 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -14.394 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -10.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -115.676329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.676329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.676329 (E_RNA) where: Base-Base interactions energy: -38.496 where: short stacking energy: -38.496 Base-Backbone interact. energy: -0.275 local terms energy: -76.905137 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -0.907 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: 9, replica: 5 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -123.366237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.366237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.366237 (E_RNA) where: Base-Base interactions energy: -49.157 where: short stacking energy: -49.157 Base-Backbone interact. energy: -0.268 local terms energy: -73.940933 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -3.139 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: 10, replica: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -98.527207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.527207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.527207 (E_RNA) where: Base-Base interactions energy: -30.099 where: short stacking energy: -30.099 Base-Backbone interact. energy: -1.295 local terms energy: -67.132372 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -8.883 tors. eta vs tors. theta energy: -3.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -321.021506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.021506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.021506 (E_RNA) where: Base-Base interactions energy: -220.667 where: short stacking energy: -103.707 Base-Backbone interact. energy: -0.990 local terms energy: -99.364797 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -14.383 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -27.187 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: 8 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -323.076716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.076716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.076716 (E_RNA) where: Base-Base interactions energy: -208.828 where: short stacking energy: -99.753 Base-Backbone interact. energy: -1.259 local terms energy: -112.989536 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -29.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -304.965219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.965219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.965219 (E_RNA) where: Base-Base interactions energy: -196.713 where: short stacking energy: -101.744 Base-Backbone interact. energy: 0.470 local terms energy: -108.722898 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -28.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -218.407115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.407115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.407115 (E_RNA) where: Base-Base interactions energy: -136.714 where: short stacking energy: -84.358 Base-Backbone interact. energy: -0.423 local terms energy: -81.270048 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -20.816 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -15.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -276.383726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.383726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.383726 (E_RNA) where: Base-Base interactions energy: -180.784 where: short stacking energy: -82.261 Base-Backbone interact. energy: 0.420 local terms energy: -96.019737 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -20.110 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: 6, replica: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -182.643319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.643319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.643319 (E_RNA) where: Base-Base interactions energy: -104.111 where: short stacking energy: -58.794 Base-Backbone interact. energy: -1.645 local terms energy: -76.887416 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -6.955 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: 7, replica: 9 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -129.432420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.432420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.432420 (E_RNA) where: Base-Base interactions energy: -66.633 where: short stacking energy: -44.716 Base-Backbone interact. energy: -0.159 local terms energy: -62.640649 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -11.123 flat angles P-C4'-P energy: -8.859 tors. eta vs tors. theta energy: -2.922 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: 5 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -111.724092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.724092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.724092 (E_RNA) where: Base-Base interactions energy: -40.721 where: short stacking energy: -39.787 Base-Backbone interact. energy: -0.262 local terms energy: -70.740779 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -18.290 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -4.152 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: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -109.743284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.743284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.743284 (E_RNA) where: Base-Base interactions energy: -47.308 where: short stacking energy: -47.308 Base-Backbone interact. energy: -0.288 local terms energy: -62.148082 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -14.897 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -2.683 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: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -105.504234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.504234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.504234 (E_RNA) where: Base-Base interactions energy: -46.807 where: short stacking energy: -42.005 Base-Backbone interact. energy: -0.111 local terms energy: -58.586017 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: 0.582 tors. eta vs tors. theta energy: -5.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -326.941730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.941730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.941730 (E_RNA) where: Base-Base interactions energy: -218.151 where: short stacking energy: -103.041 Base-Backbone interact. energy: -0.088 local terms energy: -108.703411 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -27.759 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: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -311.263023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.263023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.263023 (E_RNA) where: Base-Base interactions energy: -203.580 where: short stacking energy: -99.267 Base-Backbone interact. energy: -0.259 local terms energy: -107.424369 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -23.342 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: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -308.266734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.266734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.266734 (E_RNA) where: Base-Base interactions energy: -197.634 where: short stacking energy: -103.347 Base-Backbone interact. energy: -0.619 local terms energy: -110.014643 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -27.936 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: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -229.762234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.762234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.762234 (E_RNA) where: Base-Base interactions energy: -137.539 where: short stacking energy: -87.212 Base-Backbone interact. energy: 1.051 local terms energy: -93.274700 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -22.813 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: 5, replica: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -290.014994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.014994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.014994 (E_RNA) where: Base-Base interactions energy: -194.871 where: short stacking energy: -97.790 Base-Backbone interact. energy: -0.044 local terms energy: -95.099662 where: bonds (distance) C4'-P energy: -12.899 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -30.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -200.140026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.140026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.140026 (E_RNA) where: Base-Base interactions energy: -114.323 where: short stacking energy: -65.532 Base-Backbone interact. energy: -0.099 local terms energy: -85.717801 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -14.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -132.049925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.049925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.049925 (E_RNA) where: Base-Base interactions energy: -57.285 where: short stacking energy: -51.979 Base-Backbone interact. energy: -0.312 local terms energy: -74.452280 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -7.752 tors. eta vs tors. theta energy: -5.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -143.413675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.413675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.413675 (E_RNA) where: Base-Base interactions energy: -72.745 where: short stacking energy: -45.641 Base-Backbone interact. energy: -0.751 local terms energy: -69.917869 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -13.526 flat angles P-C4'-P energy: -9.047 tors. eta vs tors. theta energy: -4.212 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: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -113.032625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.032625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.032625 (E_RNA) where: Base-Base interactions energy: -36.720 where: short stacking energy: -36.338 Base-Backbone interact. energy: -0.131 local terms energy: -76.181338 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -3.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -107.153645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.153645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.153645 (E_RNA) where: Base-Base interactions energy: -52.186 where: short stacking energy: -45.806 Base-Backbone interact. energy: -0.320 local terms energy: -54.648577 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -7.695 flat angles P-C4'-P energy: -6.321 tors. eta vs tors. theta energy: -2.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -325.996245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.996245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.996245 (E_RNA) where: Base-Base interactions energy: -215.745 where: short stacking energy: -100.730 Base-Backbone interact. energy: -1.957 local terms energy: -108.294822 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -30.296 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: 2, replica: 4 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -302.716106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.716106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.716106 (E_RNA) where: Base-Base interactions energy: -194.912 where: short stacking energy: -108.292 Base-Backbone interact. energy: 1.325 local terms energy: -109.128694 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -31.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -298.809279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.809279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.809279 (E_RNA) where: Base-Base interactions energy: -202.170 where: short stacking energy: -95.867 Base-Backbone interact. energy: -0.049 local terms energy: -96.590350 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -24.899 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: 3 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -290.654111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.654111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.654111 (E_RNA) where: Base-Base interactions energy: -190.116 where: short stacking energy: -88.823 Base-Backbone interact. energy: -0.299 local terms energy: -100.238594 where: bonds (distance) C4'-P energy: -15.872 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -24.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -229.641495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.641495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.641495 (E_RNA) where: Base-Base interactions energy: -133.085 where: short stacking energy: -84.858 Base-Backbone interact. energy: 0.238 local terms energy: -96.794784 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -18.065 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: 6, replica: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -211.729482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.729482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.729482 (E_RNA) where: Base-Base interactions energy: -125.826 where: short stacking energy: -76.648 Base-Backbone interact. energy: -0.752 local terms energy: -85.151813 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -14.447 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -14.718 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: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -131.373699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.373699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.373699 (E_RNA) where: Base-Base interactions energy: -50.675 where: short stacking energy: -42.180 Base-Backbone interact. energy: -1.313 local terms energy: -79.385170 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -9.811 tors. eta vs tors. theta energy: -10.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -131.259927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.259927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.259927 (E_RNA) where: Base-Base interactions energy: -68.996 where: short stacking energy: -41.809 Base-Backbone interact. energy: -0.186 local terms energy: -62.077611 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -14.241 flat angles P-C4'-P energy: -7.078 tors. eta vs tors. theta energy: -1.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -116.669608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.669608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.669608 (E_RNA) where: Base-Base interactions energy: -55.372 where: short stacking energy: -45.852 Base-Backbone interact. energy: 2.610 local terms energy: -63.907630 where: bonds (distance) C4'-P energy: -9.675 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -19.270 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -3.676 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: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -94.946589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.946589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.946589 (E_RNA) where: Base-Base interactions energy: -33.722 where: short stacking energy: -30.172 Base-Backbone interact. energy: -0.273 local terms energy: -60.951443 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -13.387 flat angles P-C4'-P energy: -6.823 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: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -319.591145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.591145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.591145 (E_RNA) where: Base-Base interactions energy: -211.233 where: short stacking energy: -110.228 Base-Backbone interact. energy: -0.811 local terms energy: -107.547151 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -29.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -312.932891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.932891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.932891 (E_RNA) where: Base-Base interactions energy: -205.199 where: short stacking energy: -101.719 Base-Backbone interact. energy: -0.354 local terms energy: -107.380176 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -26.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -313.296238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.296238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.296238 (E_RNA) where: Base-Base interactions energy: -199.017 where: short stacking energy: -102.998 Base-Backbone interact. energy: -0.157 local terms energy: -114.122866 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -28.657 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: 6 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -298.874371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.874371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.874371 (E_RNA) where: Base-Base interactions energy: -203.069 where: short stacking energy: -96.783 Base-Backbone interact. energy: -0.190 local terms energy: -95.615508 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -22.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -212.264754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.264754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.264754 (E_RNA) where: Base-Base interactions energy: -123.349 where: short stacking energy: -73.466 Base-Backbone interact. energy: -0.299 local terms energy: -88.617398 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -20.415 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -14.307 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: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -215.184700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.184700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.184700 (E_RNA) where: Base-Base interactions energy: -138.031 where: short stacking energy: -70.398 Base-Backbone interact. energy: -0.136 local terms energy: -77.017447 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -15.615 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -10.334 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: 7, replica: 5 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -136.277111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.277111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.277111 (E_RNA) where: Base-Base interactions energy: -66.378 where: short stacking energy: -63.039 Base-Backbone interact. energy: -0.609 local terms energy: -69.290150 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -6.170 tors. eta vs tors. theta energy: -11.481 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: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -123.123797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.123797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.123797 (E_RNA) where: Base-Base interactions energy: -50.320 where: short stacking energy: -42.917 Base-Backbone interact. energy: -1.931 local terms energy: -70.873114 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -1.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -110.329215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.329215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.329215 (E_RNA) where: Base-Base interactions energy: -40.624 where: short stacking energy: -40.404 Base-Backbone interact. energy: -0.329 local terms energy: -69.375625 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -13.391 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -5.839 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: 10, replica: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -108.968395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.968395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.968395 (E_RNA) where: Base-Base interactions energy: -46.284 where: short stacking energy: -37.785 Base-Backbone interact. energy: 2.157 local terms energy: -64.840688 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -6.578 tors. eta vs tors. theta energy: -2.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -319.798163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.798163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.798163 (E_RNA) where: Base-Base interactions energy: -208.586 where: short stacking energy: -112.703 Base-Backbone interact. energy: -0.039 local terms energy: -111.172818 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -28.660 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: 2, replica: 3 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -329.791805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.791805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.791805 (E_RNA) where: Base-Base interactions energy: -210.751 where: short stacking energy: -97.251 Base-Backbone interact. energy: -0.009 local terms energy: -119.032557 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -31.706 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: 3, replica: 8 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -309.143668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.143668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.143668 (E_RNA) where: Base-Base interactions energy: -203.389 where: short stacking energy: -103.889 Base-Backbone interact. energy: -0.409 local terms energy: -105.346018 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -29.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -285.401830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.401830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.401830 (E_RNA) where: Base-Base interactions energy: -188.069 where: short stacking energy: -91.206 Base-Backbone interact. energy: -0.203 local terms energy: -97.130126 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -26.291 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: 5, replica: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -223.885101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.885101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.885101 (E_RNA) where: Base-Base interactions energy: -129.739 where: short stacking energy: -72.987 Base-Backbone interact. energy: -0.560 local terms energy: -93.586365 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -18.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -136.265027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.265027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.265027 (E_RNA) where: Base-Base interactions energy: -60.287 where: short stacking energy: -49.161 Base-Backbone interact. energy: -0.047 local terms energy: -75.931110 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -13.940 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -8.526 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: 7, replica: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -204.927864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.927864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.927864 (E_RNA) where: Base-Base interactions energy: -122.184 where: short stacking energy: -69.525 Base-Backbone interact. energy: -0.406 local terms energy: -82.337901 where: bonds (distance) C4'-P energy: -13.694 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -11.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -137.440420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.440420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.440420 (E_RNA) where: Base-Base interactions energy: -65.272 where: short stacking energy: -55.742 Base-Backbone interact. energy: -0.481 local terms energy: -71.687637 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -16.395 flat angles P-C4'-P energy: -5.970 tors. eta vs tors. theta energy: -9.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -109.885124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.885124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.885124 (E_RNA) where: Base-Base interactions energy: -37.389 where: short stacking energy: -30.597 Base-Backbone interact. energy: -0.886 local terms energy: -71.609625 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -15.917 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -0.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -108.882384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.882384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.882384 (E_RNA) where: Base-Base interactions energy: -47.108 where: short stacking energy: -47.108 Base-Backbone interact. energy: -0.758 local terms energy: -61.016216 where: bonds (distance) C4'-P energy: -13.507 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -14.059 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -4.108 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: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -334.406363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.406363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.406363 (E_RNA) where: Base-Base interactions energy: -217.708 where: short stacking energy: -105.049 Base-Backbone interact. energy: -0.602 local terms energy: -116.096064 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -33.849 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: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -307.024881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.024881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.024881 (E_RNA) where: Base-Base interactions energy: -193.544 where: short stacking energy: -103.947 Base-Backbone interact. energy: -1.791 local terms energy: -111.689223 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -31.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -295.282885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.282885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.282885 (E_RNA) where: Base-Base interactions energy: -192.899 where: short stacking energy: -98.230 Base-Backbone interact. energy: -0.353 local terms energy: -102.030647 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -28.304 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: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -289.959568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.959568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.959568 (E_RNA) where: Base-Base interactions energy: -193.447 where: short stacking energy: -89.859 Base-Backbone interact. energy: 1.156 local terms energy: -97.668858 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -23.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -224.256534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.256534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.256534 (E_RNA) where: Base-Base interactions energy: -136.323 where: short stacking energy: -80.167 Base-Backbone interact. energy: -0.135 local terms energy: -87.798673 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -17.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -137.514565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.514565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.514565 (E_RNA) where: Base-Base interactions energy: -58.471 where: short stacking energy: -58.471 Base-Backbone interact. energy: -0.253 local terms energy: -78.791180 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -19.815 flat angles P-C4'-P energy: -9.242 tors. eta vs tors. theta energy: -6.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -199.817561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.817561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.817561 (E_RNA) where: Base-Base interactions energy: -119.765 where: short stacking energy: -72.842 Base-Backbone interact. energy: -0.153 local terms energy: -79.899921 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -14.149 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -15.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -115.958355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.958355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.958355 (E_RNA) where: Base-Base interactions energy: -54.892 where: short stacking energy: -32.448 Base-Backbone interact. energy: 1.024 local terms energy: -62.090995 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -9.263 tors. eta vs tors. theta energy: 0.902 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: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -119.121024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.121024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.121024 (E_RNA) where: Base-Base interactions energy: -45.164 where: short stacking energy: -43.496 Base-Backbone interact. energy: -1.153 local terms energy: -72.803868 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -8.185 tors. eta vs tors. theta energy: -7.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -102.923636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.923636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.923636 (E_RNA) where: Base-Base interactions energy: -44.253 where: short stacking energy: -43.029 Base-Backbone interact. energy: -0.345 local terms energy: -58.325176 where: bonds (distance) C4'-P energy: -12.645 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -11.802 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -1.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -329.779443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.779443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.779443 (E_RNA) where: Base-Base interactions energy: -222.419 where: short stacking energy: -107.783 Base-Backbone interact. energy: -0.126 local terms energy: -107.234621 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -33.681 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: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -313.515463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.515463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.515463 (E_RNA) where: Base-Base interactions energy: -206.732 where: short stacking energy: -114.964 Base-Backbone interact. energy: -0.135 local terms energy: -106.648260 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -31.407 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: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -312.613076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.613076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.613076 (E_RNA) where: Base-Base interactions energy: -198.485 where: short stacking energy: -104.481 Base-Backbone interact. energy: 0.242 local terms energy: -114.370527 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -33.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -294.780308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.780308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.780308 (E_RNA) where: Base-Base interactions energy: -196.129 where: short stacking energy: -93.808 Base-Backbone interact. energy: -0.843 local terms energy: -97.808584 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -21.643 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -25.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -222.876528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.876528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.876528 (E_RNA) where: Base-Base interactions energy: -131.019 where: short stacking energy: -82.264 Base-Backbone interact. energy: -0.058 local terms energy: -91.800237 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -17.779 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: 6, replica: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -204.106304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.106304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.106304 (E_RNA) where: Base-Base interactions energy: -122.764 where: short stacking energy: -69.253 Base-Backbone interact. energy: -0.581 local terms energy: -80.760824 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -17.266 flat angles P-C4'-P energy: -5.690 tors. eta vs tors. theta energy: -16.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -125.360135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.360135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.360135 (E_RNA) where: Base-Base interactions energy: -55.318 where: short stacking energy: -54.206 Base-Backbone interact. energy: -0.498 local terms energy: -69.544417 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: 0.073 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: 8, replica: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -128.695427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.695427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.695427 (E_RNA) where: Base-Base interactions energy: -53.255 where: short stacking energy: -49.120 Base-Backbone interact. energy: -0.131 local terms energy: -75.309677 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -5.307 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: 9, replica: 1 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -146.011262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.011262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.011262 (E_RNA) where: Base-Base interactions energy: -77.514 where: short stacking energy: -35.822 Base-Backbone interact. energy: -0.283 local terms energy: -68.213757 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -16.326 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -2.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -102.166936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.166936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.166936 (E_RNA) where: Base-Base interactions energy: -24.839 where: short stacking energy: -24.839 Base-Backbone interact. energy: -0.506 local terms energy: -76.822298 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -6.810 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: 1, replica: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -316.652688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.652688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.652688 (E_RNA) where: Base-Base interactions energy: -205.862 where: short stacking energy: -107.451 Base-Backbone interact. energy: -0.885 local terms energy: -109.905789 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -28.560 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: 3 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -325.978910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.978910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.978910 (E_RNA) where: Base-Base interactions energy: -208.701 where: short stacking energy: -104.236 Base-Backbone interact. energy: -0.230 local terms energy: -117.047470 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -32.492 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: 8 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -315.582927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.582927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.582927 (E_RNA) where: Base-Base interactions energy: -215.246 where: short stacking energy: -104.859 Base-Backbone interact. energy: -0.154 local terms energy: -100.182602 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -10.767 tors. eta vs tors. theta energy: -26.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -303.487714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.487714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.487714 (E_RNA) where: Base-Base interactions energy: -195.029 where: short stacking energy: -102.673 Base-Backbone interact. energy: -0.512 local terms energy: -107.946925 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -33.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -213.581556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.581556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.581556 (E_RNA) where: Base-Base interactions energy: -123.871 where: short stacking energy: -81.059 Base-Backbone interact. energy: -0.140 local terms energy: -89.570902 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -20.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -203.776721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.776721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.776721 (E_RNA) where: Base-Base interactions energy: -113.725 where: short stacking energy: -61.722 Base-Backbone interact. energy: -0.399 local terms energy: -89.652424 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -12.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -114.858526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.858526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.858526 (E_RNA) where: Base-Base interactions energy: -44.492 where: short stacking energy: -28.870 Base-Backbone interact. energy: -0.553 local terms energy: -69.812971 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -0.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -126.239825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.239825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.239825 (E_RNA) where: Base-Base interactions energy: -43.233 where: short stacking energy: -43.277 Base-Backbone interact. energy: -0.972 local terms energy: -82.034823 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -6.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -133.039918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.039918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.039918 (E_RNA) where: Base-Base interactions energy: -68.257 where: short stacking energy: -39.118 Base-Backbone interact. energy: -0.254 local terms energy: -64.528848 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -15.036 flat angles C4'-P-C4' energy: -12.439 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: 0.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -110.456678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.456678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.456678 (E_RNA) where: Base-Base interactions energy: -43.017 where: short stacking energy: -39.159 Base-Backbone interact. energy: 1.458 local terms energy: -68.898049 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -16.584 flat angles C4'-P-C4' energy: -13.691 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -5.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -316.508126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.508126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.508126 (E_RNA) where: Base-Base interactions energy: -201.628 where: short stacking energy: -105.525 Base-Backbone interact. energy: -0.024 local terms energy: -114.855508 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -30.304 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: 3 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -314.401583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.401583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.401583 (E_RNA) where: Base-Base interactions energy: -205.572 where: short stacking energy: -94.708 Base-Backbone interact. energy: -0.007 local terms energy: -108.822701 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -29.605 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: 3, replica: 8 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -312.432945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.432945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.432945 (E_RNA) where: Base-Base interactions energy: -201.199 where: short stacking energy: -102.525 Base-Backbone interact. energy: -0.309 local terms energy: -110.924739 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -31.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -304.770134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.770134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.770134 (E_RNA) where: Base-Base interactions energy: -193.233 where: short stacking energy: -97.457 Base-Backbone interact. energy: -0.037 local terms energy: -111.500292 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -27.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -229.468818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.468818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.468818 (E_RNA) where: Base-Base interactions energy: -135.137 where: short stacking energy: -75.536 Base-Backbone interact. energy: -0.072 local terms energy: -94.260074 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -17.750 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: 10 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -200.771867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.771867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.771867 (E_RNA) where: Base-Base interactions energy: -117.350 where: short stacking energy: -66.678 Base-Backbone interact. energy: -0.187 local terms energy: -83.234810 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -10.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -130.829907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.829907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.829907 (E_RNA) where: Base-Base interactions energy: -63.329 where: short stacking energy: -54.684 Base-Backbone interact. energy: 3.507 local terms energy: -71.007833 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -13.014 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -7.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -127.828744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.828744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.828744 (E_RNA) where: Base-Base interactions energy: -48.099 where: short stacking energy: -45.055 Base-Backbone interact. energy: 0.505 local terms energy: -80.234823 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -15.502 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -7.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -116.746459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.746459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.746459 (E_RNA) where: Base-Base interactions energy: -45.037 where: short stacking energy: -44.482 Base-Backbone interact. energy: -0.162 local terms energy: -71.546975 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -19.588 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -6.434 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: 2 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -99.519060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.519060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.519060 (E_RNA) where: Base-Base interactions energy: -25.849 where: short stacking energy: -25.248 Base-Backbone interact. energy: -0.128 local terms energy: -73.541986 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -4.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -315.172591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.172591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.172591 (E_RNA) where: Base-Base interactions energy: -212.851 where: short stacking energy: -97.239 Base-Backbone interact. energy: -0.655 local terms energy: -101.666375 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -29.855 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: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -309.019466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.019466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.019466 (E_RNA) where: Base-Base interactions energy: -203.518 where: short stacking energy: -109.222 Base-Backbone interact. energy: 0.146 local terms energy: -105.646617 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -30.594 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: 3, replica: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -302.805162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.805162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.805162 (E_RNA) where: Base-Base interactions energy: -190.245 where: short stacking energy: -102.528 Base-Backbone interact. energy: -0.451 local terms energy: -112.109440 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -31.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -307.001259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.001259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.001259 (E_RNA) where: Base-Base interactions energy: -198.558 where: short stacking energy: -101.344 Base-Backbone interact. energy: -0.585 local terms energy: -107.857647 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -31.863 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: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -225.161289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.161289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.161289 (E_RNA) where: Base-Base interactions energy: -133.970 where: short stacking energy: -88.307 Base-Backbone interact. energy: 0.425 local terms energy: -91.615873 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -16.498 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: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -198.951737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.951737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.951737 (E_RNA) where: Base-Base interactions energy: -115.982 where: short stacking energy: -67.801 Base-Backbone interact. energy: -0.830 local terms energy: -82.139001 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -15.762 flat angles P-C4'-P energy: -8.837 tors. eta vs tors. theta energy: -16.153 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: 7, replica: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -140.633096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.633096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.633096 (E_RNA) where: Base-Base interactions energy: -58.236 where: short stacking energy: -57.337 Base-Backbone interact. energy: -0.010 local terms energy: -82.386875 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -5.851 tors. eta vs tors. theta energy: -14.487 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: 8, replica: 5 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -116.710476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.710476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.710476 (E_RNA) where: Base-Base interactions energy: -46.252 where: short stacking energy: -46.182 Base-Backbone interact. energy: -0.038 local terms energy: -70.420256 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -13.583 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -3.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -103.331091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.331091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.331091 (E_RNA) where: Base-Base interactions energy: -41.308 where: short stacking energy: -38.279 Base-Backbone interact. energy: -1.207 local terms energy: -60.815863 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -17.597 flat angles P-C4'-P energy: -9.620 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: 10, replica: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -121.925222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.925222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.925222 (E_RNA) where: Base-Base interactions energy: -51.628 where: short stacking energy: -44.202 Base-Backbone interact. energy: -0.249 local terms energy: -70.048633 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: 2.164 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: 1, replica: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -332.827183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.827183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.827183 (E_RNA) where: Base-Base interactions energy: -225.421 where: short stacking energy: -108.918 Base-Backbone interact. energy: -0.934 local terms energy: -106.472868 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -31.546 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: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -313.649287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.649287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.649287 (E_RNA) where: Base-Base interactions energy: -200.537 where: short stacking energy: -102.628 Base-Backbone interact. energy: -0.283 local terms energy: -112.829024 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -15.742 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: 3, replica: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -315.592229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.592229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.592229 (E_RNA) where: Base-Base interactions energy: -211.803 where: short stacking energy: -103.740 Base-Backbone interact. energy: -0.701 local terms energy: -103.088279 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -27.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -300.158098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.158098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.158098 (E_RNA) where: Base-Base interactions energy: -195.670 where: short stacking energy: -100.384 Base-Backbone interact. energy: -0.442 local terms energy: -104.045883 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -26.406 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: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -202.060182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.060182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.060182 (E_RNA) where: Base-Base interactions energy: -129.248 where: short stacking energy: -81.749 Base-Backbone interact. energy: -0.056 local terms energy: -72.755729 where: bonds (distance) C4'-P energy: -14.125 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -13.772 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -10.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -149.388792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.388792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.388792 (E_RNA) where: Base-Base interactions energy: -68.347 where: short stacking energy: -68.347 Base-Backbone interact. energy: -0.039 local terms energy: -81.002299 where: bonds (distance) C4'-P energy: -12.235 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -17.004 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: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -192.429011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.429011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.429011 (E_RNA) where: Base-Base interactions energy: -110.371 where: short stacking energy: -63.304 Base-Backbone interact. energy: -0.087 local terms energy: -81.970590 where: bonds (distance) C4'-P energy: -11.861 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -17.695 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: 8, replica: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -122.858079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.858079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.858079 (E_RNA) where: Base-Base interactions energy: -45.031 where: short stacking energy: -42.124 Base-Backbone interact. energy: -0.241 local terms energy: -77.586243 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -1.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -130.212256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.212256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.212256 (E_RNA) where: Base-Base interactions energy: -57.232 where: short stacking energy: -40.014 Base-Backbone interact. energy: -0.157 local terms energy: -72.822695 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -6.586 tors. eta vs tors. theta energy: -11.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -100.378252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.378252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.378252 (E_RNA) where: Base-Base interactions energy: -45.558 where: short stacking energy: -41.675 Base-Backbone interact. energy: -0.548 local terms energy: -54.273077 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -11.764 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -1.550 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: 1, replica: 3 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -327.785363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.785363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.785363 (E_RNA) where: Base-Base interactions energy: -217.589 where: short stacking energy: -104.207 Base-Backbone interact. energy: -0.030 local terms energy: -110.166860 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -30.229 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: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -314.047444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.047444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.047444 (E_RNA) where: Base-Base interactions energy: -207.310 where: short stacking energy: -98.363 Base-Backbone interact. energy: -0.010 local terms energy: -106.726956 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -27.868 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: 8 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -303.667194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.667194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.667194 (E_RNA) where: Base-Base interactions energy: -199.907 where: short stacking energy: -104.917 Base-Backbone interact. energy: -0.394 local terms energy: -103.366519 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -26.092 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: 4, replica: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -288.189324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.189324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.189324 (E_RNA) where: Base-Base interactions energy: -191.132 where: short stacking energy: -99.637 Base-Backbone interact. energy: -0.164 local terms energy: -96.892820 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -25.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -221.802534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.802534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.802534 (E_RNA) where: Base-Base interactions energy: -135.177 where: short stacking energy: -85.018 Base-Backbone interact. energy: -2.010 local terms energy: -84.615373 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -16.372 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -17.459 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: 6, replica: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -148.754374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.754374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.754374 (E_RNA) where: Base-Base interactions energy: -65.575 where: short stacking energy: -66.175 Base-Backbone interact. energy: -0.241 local terms energy: -82.937808 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -17.722 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -10.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -143.204150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.204150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.204150 (E_RNA) where: Base-Base interactions energy: -57.497 where: short stacking energy: -56.952 Base-Backbone interact. energy: -0.101 local terms energy: -85.605994 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -12.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -176.753232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.753232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.753232 (E_RNA) where: Base-Base interactions energy: -103.012 where: short stacking energy: -64.252 Base-Backbone interact. energy: -0.271 local terms energy: -73.469858 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -17.123 flat angles C4'-P-C4' energy: -13.499 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -8.222 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: 9, replica: 5 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -130.172757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.172757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.172757 (E_RNA) where: Base-Base interactions energy: -51.877 where: short stacking energy: -52.077 Base-Backbone interact. energy: 0.616 local terms energy: -78.911034 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -11.114 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: 10, replica: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -107.578124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.578124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.578124 (E_RNA) where: Base-Base interactions energy: -29.751 where: short stacking energy: -29.751 Base-Backbone interact. energy: -0.302 local terms energy: -77.524746 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -15.991 flat angles P-C4'-P energy: -9.581 tors. eta vs tors. theta energy: -8.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -328.298185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.298185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.298185 (E_RNA) where: Base-Base interactions energy: -214.822 where: short stacking energy: -104.800 Base-Backbone interact. energy: -0.443 local terms energy: -113.032386 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -28.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -305.824078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.824078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.824078 (E_RNA) where: Base-Base interactions energy: -194.488 where: short stacking energy: -105.761 Base-Backbone interact. energy: -0.727 local terms energy: -110.608491 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -32.267 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: 8 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -306.371181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.371181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.371181 (E_RNA) where: Base-Base interactions energy: -206.545 where: short stacking energy: -92.814 Base-Backbone interact. energy: -0.139 local terms energy: -99.686563 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -11.453 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -27.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -289.383007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.383007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.383007 (E_RNA) where: Base-Base interactions energy: -190.063 where: short stacking energy: -96.630 Base-Backbone interact. energy: -0.008 local terms energy: -99.311752 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -24.206 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: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -209.256826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.256826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.256826 (E_RNA) where: Base-Base interactions energy: -125.278 where: short stacking energy: -75.893 Base-Backbone interact. energy: -0.196 local terms energy: -83.782429 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -15.097 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: 6, replica: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -137.473661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.473661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.473661 (E_RNA) where: Base-Base interactions energy: -50.042 where: short stacking energy: -49.248 Base-Backbone interact. energy: -0.423 local terms energy: -87.008741 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -7.864 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: 7, replica: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -130.567192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.567192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.567192 (E_RNA) where: Base-Base interactions energy: -55.597 where: short stacking energy: -53.431 Base-Backbone interact. energy: -0.125 local terms energy: -74.845403 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -12.503 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -12.979 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: 5 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -131.576230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.576230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.576230 (E_RNA) where: Base-Base interactions energy: -50.285 where: short stacking energy: -45.702 Base-Backbone interact. energy: 0.017 local terms energy: -81.308215 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -8.638 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: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -175.687780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.687780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.687780 (E_RNA) where: Base-Base interactions energy: -105.032 where: short stacking energy: -60.918 Base-Backbone interact. energy: -0.111 local terms energy: -70.545034 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -11.157 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -12.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -103.639697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.639697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.639697 (E_RNA) where: Base-Base interactions energy: -41.343 where: short stacking energy: -37.088 Base-Backbone interact. energy: -1.529 local terms energy: -60.767218 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -15.396 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -1.214 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: 1, replica: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -318.104054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.104054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.104054 (E_RNA) where: Base-Base interactions energy: -208.588 where: short stacking energy: -97.527 Base-Backbone interact. energy: 2.263 local terms energy: -111.778422 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -25.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -314.383409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.383409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.383409 (E_RNA) where: Base-Base interactions energy: -202.829 where: short stacking energy: -92.088 Base-Backbone interact. energy: -1.593 local terms energy: -109.961241 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -25.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -316.222664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.222664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.222664 (E_RNA) where: Base-Base interactions energy: -210.403 where: short stacking energy: -102.367 Base-Backbone interact. energy: -0.507 local terms energy: -105.312720 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -27.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -287.167151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.167151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.167151 (E_RNA) where: Base-Base interactions energy: -190.683 where: short stacking energy: -97.221 Base-Backbone interact. energy: 0.298 local terms energy: -96.782250 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -24.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -208.235194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.235194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.235194 (E_RNA) where: Base-Base interactions energy: -125.324 where: short stacking energy: -68.715 Base-Backbone interact. energy: -0.563 local terms energy: -82.348546 where: bonds (distance) C4'-P energy: -13.922 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -16.656 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -12.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -139.637152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.637152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.637152 (E_RNA) where: Base-Base interactions energy: -54.484 where: short stacking energy: -45.951 Base-Backbone interact. energy: -0.485 local terms energy: -84.668307 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -7.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -126.320766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.320766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.320766 (E_RNA) where: Base-Base interactions energy: -55.434 where: short stacking energy: -55.434 Base-Backbone interact. energy: -0.369 local terms energy: -70.518161 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -16.369 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -4.490 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: 8, replica: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -118.047386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.047386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.047386 (E_RNA) where: Base-Base interactions energy: -51.478 where: short stacking energy: -50.765 Base-Backbone interact. energy: 0.103 local terms energy: -66.672268 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -12.780 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: -7.657 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: 9, replica: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -181.819450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.819450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.819450 (E_RNA) where: Base-Base interactions energy: -101.710 where: short stacking energy: -55.922 Base-Backbone interact. energy: -0.086 local terms energy: -80.023842 where: bonds (distance) C4'-P energy: -14.506 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -21.723 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -12.603 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: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -101.232699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.232699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.232699 (E_RNA) where: Base-Base interactions energy: -41.285 where: short stacking energy: -37.866 Base-Backbone interact. energy: -0.640 local terms energy: -59.307172 where: bonds (distance) C4'-P energy: -12.907 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -9.438 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -0.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -321.555027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.555027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.555027 (E_RNA) where: Base-Base interactions energy: -208.252 where: short stacking energy: -108.892 Base-Backbone interact. energy: -1.100 local terms energy: -112.203248 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -27.120 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: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -314.601516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.601516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.601516 (E_RNA) where: Base-Base interactions energy: -207.099 where: short stacking energy: -88.523 Base-Backbone interact. energy: -1.578 local terms energy: -105.924296 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -28.613 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: 117 Temperature: 1.000000 Total energy: -314.874737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.874737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.874737 (E_RNA) where: Base-Base interactions energy: -212.888 where: short stacking energy: -101.366 Base-Backbone interact. energy: 0.334 local terms energy: -102.320625 where: bonds (distance) C4'-P energy: -15.487 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -31.110 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: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -302.734528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.734528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.734528 (E_RNA) where: Base-Base interactions energy: -197.876 where: short stacking energy: -105.150 Base-Backbone interact. energy: -0.469 local terms energy: -104.388909 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -30.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -187.088315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.088315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.088315 (E_RNA) where: Base-Base interactions energy: -110.929 where: short stacking energy: -75.201 Base-Backbone interact. energy: 3.112 local terms energy: -79.271479 where: bonds (distance) C4'-P energy: -11.799 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -17.133 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -13.109 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: 6, replica: 2 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -132.777081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.777081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.777081 (E_RNA) where: Base-Base interactions energy: -52.940 where: short stacking energy: -48.479 Base-Backbone interact. energy: -0.097 local terms energy: -79.739349 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -8.127 tors. eta vs tors. theta energy: -8.192 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: 5 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -165.751323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.751323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.751323 (E_RNA) where: Base-Base interactions energy: -88.876 where: short stacking energy: -55.066 Base-Backbone interact. energy: -0.530 local terms energy: -76.345395 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -18.076 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: -12.639 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: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -180.262962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.262962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.262962 (E_RNA) where: Base-Base interactions energy: -108.420 where: short stacking energy: -59.076 Base-Backbone interact. energy: -0.455 local terms energy: -71.387529 where: bonds (distance) C4'-P energy: -8.100 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -13.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -103.097902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.097902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.097902 (E_RNA) where: Base-Base interactions energy: -43.668 where: short stacking energy: -40.868 Base-Backbone interact. energy: 0.661 local terms energy: -60.090490 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -18.400 flat angles P-C4'-P energy: -7.960 tors. eta vs tors. theta energy: -2.058 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: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -116.262377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.262377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.262377 (E_RNA) where: Base-Base interactions energy: -42.531 where: short stacking energy: -40.304 Base-Backbone interact. energy: -0.954 local terms energy: -72.777355 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -7.719 tors. eta vs tors. theta energy: -4.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -323.977740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.977740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.977740 (E_RNA) where: Base-Base interactions energy: -213.138 where: short stacking energy: -107.445 Base-Backbone interact. energy: -1.087 local terms energy: -109.753327 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -32.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -309.524549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.524549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.524549 (E_RNA) where: Base-Base interactions energy: -203.504 where: short stacking energy: -101.331 Base-Backbone interact. energy: 1.861 local terms energy: -107.880830 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -31.599 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: 3, replica: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -300.141788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.141788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.141788 (E_RNA) where: Base-Base interactions energy: -191.232 where: short stacking energy: -102.882 Base-Backbone interact. energy: -1.663 local terms energy: -107.246933 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -27.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -308.662146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.662146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.662146 (E_RNA) where: Base-Base interactions energy: -199.725 where: short stacking energy: -105.545 Base-Backbone interact. energy: -0.490 local terms energy: -108.446932 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -31.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -148.954938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.954938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.954938 (E_RNA) where: Base-Base interactions energy: -62.899 where: short stacking energy: -62.151 Base-Backbone interact. energy: -0.228 local terms energy: -85.827873 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -7.534 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: 7 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -212.439346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.439346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.439346 (E_RNA) where: Base-Base interactions energy: -119.213 where: short stacking energy: -81.245 Base-Backbone interact. energy: -0.003 local terms energy: -93.223703 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -23.827 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: 118 Temperature: 1.200000 Total energy: -190.885066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.885066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.885066 (E_RNA) where: Base-Base interactions energy: -109.310 where: short stacking energy: -63.226 Base-Backbone interact. energy: -0.151 local terms energy: -81.424881 where: bonds (distance) C4'-P energy: -11.673 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -15.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -152.576537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.576537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.576537 (E_RNA) where: Base-Base interactions energy: -87.655 where: short stacking energy: -50.070 Base-Backbone interact. energy: -0.127 local terms energy: -64.794659 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -13.448 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -5.466 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: 9, replica: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -107.871016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.871016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.871016 (E_RNA) where: Base-Base interactions energy: -39.390 where: short stacking energy: -29.730 Base-Backbone interact. energy: -0.242 local terms energy: -68.238760 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: 1.667 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: 10, replica: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -101.173534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.173534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.173534 (E_RNA) where: Base-Base interactions energy: -39.777 where: short stacking energy: -39.420 Base-Backbone interact. energy: -0.014 local terms energy: -61.382883 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -15.176 flat angles P-C4'-P energy: -5.364 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: 1, replica: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -321.678639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.678639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.678639 (E_RNA) where: Base-Base interactions energy: -215.717 where: short stacking energy: -109.745 Base-Backbone interact. energy: -0.684 local terms energy: -105.277839 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -18.179 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -31.853 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: 6 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -319.441470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.441470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.441470 (E_RNA) where: Base-Base interactions energy: -213.928 where: short stacking energy: -105.073 Base-Backbone interact. energy: -0.002 local terms energy: -105.511403 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -30.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -299.130142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.130142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.130142 (E_RNA) where: Base-Base interactions energy: -196.136 where: short stacking energy: -104.436 Base-Backbone interact. energy: -0.243 local terms energy: -102.751223 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -28.548 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: 119 Temperature: 1.050000 Total energy: -270.576599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.576599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.576599 (E_RNA) where: Base-Base interactions energy: -173.646 where: short stacking energy: -83.686 Base-Backbone interact. energy: -0.220 local terms energy: -96.709975 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -26.149 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: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -149.924649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.924649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.924649 (E_RNA) where: Base-Base interactions energy: -62.813 where: short stacking energy: -58.950 Base-Backbone interact. energy: -0.002 local terms energy: -87.108701 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -20.182 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -11.000 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: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -206.185246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.185246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.185246 (E_RNA) where: Base-Base interactions energy: -124.588 where: short stacking energy: -78.071 Base-Backbone interact. energy: -1.311 local terms energy: -80.286196 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -17.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -223.755171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.755171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.755171 (E_RNA) where: Base-Base interactions energy: -138.147 where: short stacking energy: -91.772 Base-Backbone interact. energy: -0.072 local terms energy: -85.536323 where: bonds (distance) C4'-P energy: -14.794 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -19.434 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -18.807 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: 8, replica: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -126.286101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.286101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.286101 (E_RNA) where: Base-Base interactions energy: -53.248 where: short stacking energy: -42.361 Base-Backbone interact. energy: -0.052 local terms energy: -72.986620 where: bonds (distance) C4'-P energy: -13.391 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -7.851 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: 119 Temperature: 1.300000 Total energy: -119.761463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.761463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.761463 (E_RNA) where: Base-Base interactions energy: -52.916 where: short stacking energy: -45.814 Base-Backbone interact. energy: -0.263 local terms energy: -66.583055 where: bonds (distance) C4'-P energy: -12.940 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -19.806 flat angles P-C4'-P energy: -8.575 tors. eta vs tors. theta energy: -3.858 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: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -118.253966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.253966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.253966 (E_RNA) where: Base-Base interactions energy: -58.174 where: short stacking energy: -58.113 Base-Backbone interact. energy: -0.256 local terms energy: -59.824521 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -12.040 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -4.081 tors. eta vs tors. theta energy: -8.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -316.548607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.548607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.548607 (E_RNA) where: Base-Base interactions energy: -197.594 where: short stacking energy: -109.210 Base-Backbone interact. energy: -0.094 local terms energy: -118.860548 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -32.750 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: 2, replica: 8 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -317.120502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.120502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.120502 (E_RNA) where: Base-Base interactions energy: -202.035 where: short stacking energy: -99.690 Base-Backbone interact. energy: -1.376 local terms energy: -113.709518 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -30.285 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: 3, replica: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -297.147292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.147292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.147292 (E_RNA) where: Base-Base interactions energy: -201.350 where: short stacking energy: -99.574 Base-Backbone interact. energy: -0.771 local terms energy: -95.026700 where: bonds (distance) C4'-P energy: -14.805 bonds (distance) P-C4' energy: -15.055 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -23.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -283.354515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.354515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.354515 (E_RNA) where: Base-Base interactions energy: -188.714 where: short stacking energy: -74.564 Base-Backbone interact. energy: -1.135 local terms energy: -93.505648 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -25.033 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: 5, replica: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -220.099680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.099680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.099680 (E_RNA) where: Base-Base interactions energy: -133.457 where: short stacking energy: -86.257 Base-Backbone interact. energy: -0.013 local terms energy: -86.630424 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -17.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -141.033481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.033481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.033481 (E_RNA) where: Base-Base interactions energy: -59.617 where: short stacking energy: -59.617 Base-Backbone interact. energy: -0.167 local terms energy: -81.249431 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -10.710 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: 7, replica: 7 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -191.104711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.104711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.104711 (E_RNA) where: Base-Base interactions energy: -111.841 where: short stacking energy: -68.551 Base-Backbone interact. energy: 0.163 local terms energy: -79.426083 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -20.739 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -9.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -126.708952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.708952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.708952 (E_RNA) where: Base-Base interactions energy: -46.862 where: short stacking energy: -37.008 Base-Backbone interact. energy: -0.892 local terms energy: -78.954853 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -4.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -101.645255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.645255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.645255 (E_RNA) where: Base-Base interactions energy: -36.007 where: short stacking energy: -33.581 Base-Backbone interact. energy: -0.539 local terms energy: -65.099421 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -17.495 flat angles P-C4'-P energy: -4.482 tors. eta vs tors. theta energy: -4.444 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: 5 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -98.139562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.139562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.139562 (E_RNA) where: Base-Base interactions energy: -35.799 where: short stacking energy: -35.833 Base-Backbone interact. energy: -0.359 local terms energy: -61.980974 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -8.505 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -3.768 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: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -316.830265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.830265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.830265 (E_RNA) where: Base-Base interactions energy: -200.422 where: short stacking energy: -97.562 Base-Backbone interact. energy: 0.190 local terms energy: -116.598205 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -32.380 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: 2, replica: 8 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -317.083381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.083381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.083381 (E_RNA) where: Base-Base interactions energy: -212.810 where: short stacking energy: -100.006 Base-Backbone interact. energy: -0.660 local terms energy: -103.613197 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -25.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -304.512139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.512139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.512139 (E_RNA) where: Base-Base interactions energy: -200.024 where: short stacking energy: -100.829 Base-Backbone interact. energy: -0.037 local terms energy: -104.450787 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -26.468 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: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -295.892625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.892625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.892625 (E_RNA) where: Base-Base interactions energy: -191.147 where: short stacking energy: -91.323 Base-Backbone interact. energy: -1.074 local terms energy: -103.671534 where: bonds (distance) C4'-P energy: -11.537 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -27.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -220.654139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.654139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.654139 (E_RNA) where: Base-Base interactions energy: -130.383 where: short stacking energy: -73.075 Base-Backbone interact. energy: -0.387 local terms energy: -89.884385 where: bonds (distance) C4'-P energy: -16.067 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -12.418 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: 6, replica: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -198.827872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.827872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.827872 (E_RNA) where: Base-Base interactions energy: -120.564 where: short stacking energy: -63.176 Base-Backbone interact. energy: -0.184 local terms energy: -78.080249 where: bonds (distance) C4'-P energy: -12.912 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -12.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -125.974108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.974108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.974108 (E_RNA) where: Base-Base interactions energy: -59.975 where: short stacking energy: -56.242 Base-Backbone interact. energy: -0.182 local terms energy: -65.817539 where: bonds (distance) C4'-P energy: -11.582 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -14.495 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -10.177 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: 8, replica: 1 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -112.993309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.993309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.993309 (E_RNA) where: Base-Base interactions energy: -49.572 where: short stacking energy: -39.877 Base-Backbone interact. energy: -0.167 local terms energy: -63.253837 where: bonds (distance) C4'-P energy: -6.134 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -10.281 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: 9, replica: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -120.146382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.146382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.146382 (E_RNA) where: Base-Base interactions energy: -51.965 where: short stacking energy: -50.738 Base-Backbone interact. energy: 0.078 local terms energy: -68.259599 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -12.113 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -5.788 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: 10, replica: 5 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -108.565312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.565312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.565312 (E_RNA) where: Base-Base interactions energy: -43.741 where: short stacking energy: -41.558 Base-Backbone interact. energy: -0.108 local terms energy: -64.715929 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -12.619 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -4.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -323.868827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.868827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.868827 (E_RNA) where: Base-Base interactions energy: -213.322 where: short stacking energy: -99.534 Base-Backbone interact. energy: -2.488 local terms energy: -108.059053 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -28.917 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: 2, replica: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -294.613313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.613313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.613313 (E_RNA) where: Base-Base interactions energy: -192.690 where: short stacking energy: -94.319 Base-Backbone interact. energy: -0.349 local terms energy: -101.574830 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -26.277 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: 122 Temperature: 1.000000 Total energy: -315.269120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.269120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.269120 (E_RNA) where: Base-Base interactions energy: -207.707 where: short stacking energy: -94.576 Base-Backbone interact. energy: -0.225 local terms energy: -107.336985 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -28.116 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: 4, replica: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -288.307265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.307265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.307265 (E_RNA) where: Base-Base interactions energy: -188.771 where: short stacking energy: -98.787 Base-Backbone interact. energy: 0.830 local terms energy: -100.365844 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -28.702 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: 5, replica: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -217.630385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.630385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.630385 (E_RNA) where: Base-Base interactions energy: -122.566 where: short stacking energy: -74.348 Base-Backbone interact. energy: -0.174 local terms energy: -94.890558 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -15.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -252.957405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.957405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.957405 (E_RNA) where: Base-Base interactions energy: -154.977 where: short stacking energy: -79.564 Base-Backbone interact. energy: -1.835 local terms energy: -96.145306 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -20.056 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -19.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -126.830816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.830816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.830816 (E_RNA) where: Base-Base interactions energy: -51.685 where: short stacking energy: -43.195 Base-Backbone interact. energy: -0.903 local terms energy: -74.242268 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -1.951 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: 8, replica: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -129.185906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.185906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.185906 (E_RNA) where: Base-Base interactions energy: -52.936 where: short stacking energy: -38.978 Base-Backbone interact. energy: -0.119 local terms energy: -76.131094 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -14.455 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -6.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -131.194799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.194799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.194799 (E_RNA) where: Base-Base interactions energy: -62.712 where: short stacking energy: -37.796 Base-Backbone interact. energy: -0.834 local terms energy: -67.649784 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -17.614 flat angles P-C4'-P energy: -7.195 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: 10, replica: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -104.489434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.489434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.489434 (E_RNA) where: Base-Base interactions energy: -32.852 where: short stacking energy: -26.962 Base-Backbone interact. energy: -0.237 local terms energy: -71.400603 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: 2.557 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: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -321.924935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.924935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.924935 (E_RNA) where: Base-Base interactions energy: -215.264 where: short stacking energy: -102.337 Base-Backbone interact. energy: -0.486 local terms energy: -106.174440 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -27.246 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: 123 Temperature: 0.950000 Total energy: -316.579272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.579272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.579272 (E_RNA) where: Base-Base interactions energy: -209.993 where: short stacking energy: -99.085 Base-Backbone interact. energy: -0.517 local terms energy: -106.068845 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -31.344 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: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -304.382531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.382531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.382531 (E_RNA) where: Base-Base interactions energy: -191.506 where: short stacking energy: -99.886 Base-Backbone interact. energy: -0.022 local terms energy: -112.854351 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -29.352 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: 4, replica: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -221.035248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.035248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.035248 (E_RNA) where: Base-Base interactions energy: -138.721 where: short stacking energy: -88.785 Base-Backbone interact. energy: -0.546 local terms energy: -81.768487 where: bonds (distance) C4'-P energy: -11.852 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -19.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -297.531377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.531377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.531377 (E_RNA) where: Base-Base interactions energy: -192.949 where: short stacking energy: -102.616 Base-Backbone interact. energy: -1.936 local terms energy: -102.646233 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -12.028 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: 6, replica: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -259.318870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.318870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.318870 (E_RNA) where: Base-Base interactions energy: -163.532 where: short stacking energy: -71.158 Base-Backbone interact. energy: -0.173 local terms energy: -95.614164 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -22.646 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: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -121.634783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.634783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.634783 (E_RNA) where: Base-Base interactions energy: -45.185 where: short stacking energy: -43.760 Base-Backbone interact. energy: 0.292 local terms energy: -76.741048 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -18.277 flat angles P-C4'-P energy: -8.562 tors. eta vs tors. theta energy: -8.115 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: 2 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -119.507663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.507663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.507663 (E_RNA) where: Base-Base interactions energy: -49.668 where: short stacking energy: -46.065 Base-Backbone interact. energy: 0.890 local terms energy: -70.729262 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -14.902 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: -7.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -109.819977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.819977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.819977 (E_RNA) where: Base-Base interactions energy: -51.387 where: short stacking energy: -38.622 Base-Backbone interact. energy: -1.292 local terms energy: -57.141216 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -16.070 flat angles P-C4'-P energy: -8.359 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: 10, replica: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -95.778426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.778426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.778426 (E_RNA) where: Base-Base interactions energy: -43.730 where: short stacking energy: -42.429 Base-Backbone interact. energy: -0.158 local terms energy: -51.890456 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -12.722 flat angles P-C4'-P energy: -1.532 tors. eta vs tors. theta energy: -2.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -326.312953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.312953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.312953 (E_RNA) where: Base-Base interactions energy: -217.759 where: short stacking energy: -108.873 Base-Backbone interact. energy: -0.602 local terms energy: -107.952303 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -14.906 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -29.100 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: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -314.878900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.878900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.878900 (E_RNA) where: Base-Base interactions energy: -211.393 where: short stacking energy: -105.060 Base-Backbone interact. energy: -0.216 local terms energy: -103.269332 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -31.176 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: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -310.418558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.418558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.418558 (E_RNA) where: Base-Base interactions energy: -207.368 where: short stacking energy: -112.654 Base-Backbone interact. energy: -0.083 local terms energy: -102.968103 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -30.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -221.054208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.054208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.054208 (E_RNA) where: Base-Base interactions energy: -134.642 where: short stacking energy: -78.280 Base-Backbone interact. energy: -0.035 local terms energy: -86.377418 where: bonds (distance) C4'-P energy: -13.134 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -16.908 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: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -234.892143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.892143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.892143 (E_RNA) where: Base-Base interactions energy: -153.278 where: short stacking energy: -70.732 Base-Backbone interact. energy: -1.362 local terms energy: -80.252310 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -15.383 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -10.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -293.035099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.035099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.035099 (E_RNA) where: Base-Base interactions energy: -182.791 where: short stacking energy: -91.782 Base-Backbone interact. energy: -0.613 local terms energy: -109.630443 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -23.429 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: 7, replica: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -134.954676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.954676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.954676 (E_RNA) where: Base-Base interactions energy: -67.791 where: short stacking energy: -56.274 Base-Backbone interact. energy: 1.384 local terms energy: -68.547788 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -2.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -134.539001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.539001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.539001 (E_RNA) where: Base-Base interactions energy: -61.729 where: short stacking energy: -57.253 Base-Backbone interact. energy: 1.767 local terms energy: -74.576142 where: bonds (distance) C4'-P energy: -11.707 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -11.189 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: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -115.497583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.497583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.497583 (E_RNA) where: Base-Base interactions energy: -47.335 where: short stacking energy: -47.335 Base-Backbone interact. energy: -0.195 local terms energy: -67.967008 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -1.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -113.357052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.357052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.357052 (E_RNA) where: Base-Base interactions energy: -49.423 where: short stacking energy: -36.962 Base-Backbone interact. energy: 0.202 local terms energy: -64.136613 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -14.351 flat angles C4'-P-C4' energy: -18.469 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -4.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -326.817264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.817264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.817264 (E_RNA) where: Base-Base interactions energy: -213.175 where: short stacking energy: -100.299 Base-Backbone interact. energy: -1.948 local terms energy: -111.694306 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -30.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -316.077785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.077785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.077785 (E_RNA) where: Base-Base interactions energy: -207.459 where: short stacking energy: -101.391 Base-Backbone interact. energy: -0.093 local terms energy: -108.525530 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -32.232 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: 3, replica: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -291.777139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.777139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.777139 (E_RNA) where: Base-Base interactions energy: -178.317 where: short stacking energy: -93.797 Base-Backbone interact. energy: -0.454 local terms energy: -113.006347 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -24.484 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: 10 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -273.501207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.501207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.501207 (E_RNA) where: Base-Base interactions energy: -176.948 where: short stacking energy: -94.447 Base-Backbone interact. energy: -0.500 local terms energy: -96.053198 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -23.171 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: 5, replica: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -205.389255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.389255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.389255 (E_RNA) where: Base-Base interactions energy: -116.768 where: short stacking energy: -64.398 Base-Backbone interact. energy: -0.070 local terms energy: -88.551610 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -14.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -281.760194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.760194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.760194 (E_RNA) where: Base-Base interactions energy: -183.151 where: short stacking energy: -92.938 Base-Backbone interact. energy: -1.554 local terms energy: -97.055143 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -14.213 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -25.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -165.833595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.833595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.833595 (E_RNA) where: Base-Base interactions energy: -80.015 where: short stacking energy: -62.859 Base-Backbone interact. energy: 0.089 local terms energy: -85.908008 where: bonds (distance) C4'-P energy: -12.469 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -18.676 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: 9 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -130.036577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.036577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.036577 (E_RNA) where: Base-Base interactions energy: -60.227 where: short stacking energy: -59.387 Base-Backbone interact. energy: -0.057 local terms energy: -69.752544 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -15.737 flat angles P-C4'-P energy: -7.521 tors. eta vs tors. theta energy: -9.000 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: 9, replica: 1 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -127.181245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.181245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.181245 (E_RNA) where: Base-Base interactions energy: -50.044 where: short stacking energy: -32.661 Base-Backbone interact. energy: -1.071 local terms energy: -76.066340 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -3.361 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: 10, replica: 5 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -119.829909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.829909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.829909 (E_RNA) where: Base-Base interactions energy: -47.869 where: short stacking energy: -38.700 Base-Backbone interact. energy: 0.278 local terms energy: -72.239480 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -9.614 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: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -324.354925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.354925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.354925 (E_RNA) where: Base-Base interactions energy: -216.500 where: short stacking energy: -110.517 Base-Backbone interact. energy: -0.573 local terms energy: -107.282129 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -15.627 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -32.130 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: 2, replica: 8 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -323.068723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.068723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.068723 (E_RNA) where: Base-Base interactions energy: -216.795 where: short stacking energy: -107.380 Base-Backbone interact. energy: -0.188 local terms energy: -106.085633 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -26.237 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: 3, replica: 10 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -290.967326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.967326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.967326 (E_RNA) where: Base-Base interactions energy: -194.150 where: short stacking energy: -97.536 Base-Backbone interact. energy: -0.688 local terms energy: -96.128552 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -16.095 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -20.533 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: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -287.512779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.512779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.512779 (E_RNA) where: Base-Base interactions energy: -190.038 where: short stacking energy: -86.350 Base-Backbone interact. energy: -0.366 local terms energy: -97.108414 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -10.005 tors. eta vs tors. theta energy: -23.158 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: 4 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -268.623292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.623292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.623292 (E_RNA) where: Base-Base interactions energy: -174.287 where: short stacking energy: -89.537 Base-Backbone interact. energy: -1.836 local terms energy: -92.499916 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -14.205 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: 6, replica: 7 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -200.833850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.833850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.833850 (E_RNA) where: Base-Base interactions energy: -116.918 where: short stacking energy: -69.926 Base-Backbone interact. energy: -0.164 local terms energy: -83.751581 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -13.537 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: 9 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -126.666814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.666814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.666814 (E_RNA) where: Base-Base interactions energy: -49.762 where: short stacking energy: -46.556 Base-Backbone interact. energy: -0.108 local terms energy: -76.797150 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -13.239 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -12.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -134.214162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.214162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.214162 (E_RNA) where: Base-Base interactions energy: -59.265 where: short stacking energy: -38.325 Base-Backbone interact. energy: -0.440 local terms energy: -74.508404 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -9.050 tors. eta vs tors. theta energy: -1.609 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: 9, replica: 5 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -116.223150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.223150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.223150 (E_RNA) where: Base-Base interactions energy: -47.637 where: short stacking energy: -42.157 Base-Backbone interact. energy: -0.402 local terms energy: -68.184034 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -17.651 flat angles C4'-P-C4' energy: -8.882 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -10.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -122.807763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.807763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.807763 (E_RNA) where: Base-Base interactions energy: -48.299 where: short stacking energy: -48.299 Base-Backbone interact. energy: -0.187 local terms energy: -74.321499 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -15.000 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -8.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -329.965553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.965553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.965553 (E_RNA) where: Base-Base interactions energy: -223.861 where: short stacking energy: -104.777 Base-Backbone interact. energy: -0.084 local terms energy: -106.021011 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -29.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -295.378957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.378957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.378957 (E_RNA) where: Base-Base interactions energy: -188.961 where: short stacking energy: -100.329 Base-Backbone interact. energy: -0.723 local terms energy: -105.694370 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -28.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -311.862242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.862242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.862242 (E_RNA) where: Base-Base interactions energy: -204.218 where: short stacking energy: -103.876 Base-Backbone interact. energy: -1.920 local terms energy: -105.724444 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -21.508 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -28.663 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: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -274.646194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.646194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.646194 (E_RNA) where: Base-Base interactions energy: -179.939 where: short stacking energy: -94.436 Base-Backbone interact. energy: -0.110 local terms energy: -94.597526 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -19.157 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -24.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -284.434839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.434839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.434839 (E_RNA) where: Base-Base interactions energy: -195.161 where: short stacking energy: -94.144 Base-Backbone interact. energy: -0.042 local terms energy: -89.232382 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -14.369 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -8.432 tors. eta vs tors. theta energy: -31.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -205.188611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.188611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.188611 (E_RNA) where: Base-Base interactions energy: -120.670 where: short stacking energy: -72.509 Base-Backbone interact. energy: 0.761 local terms energy: -85.280075 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -15.207 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -17.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -146.275570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.275570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.275570 (E_RNA) where: Base-Base interactions energy: -64.016 where: short stacking energy: -50.033 Base-Backbone interact. energy: 0.246 local terms energy: -82.505799 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -9.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -139.518511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.518511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.518511 (E_RNA) where: Base-Base interactions energy: -62.403 where: short stacking energy: -43.130 Base-Backbone interact. energy: 0.085 local terms energy: -77.200505 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -2.640 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: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -123.782098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.782098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.782098 (E_RNA) where: Base-Base interactions energy: -60.634 where: short stacking energy: -25.790 Base-Backbone interact. energy: -0.390 local terms energy: -62.757840 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: 5.455 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: 10, replica: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -107.983593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.983593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.983593 (E_RNA) where: Base-Base interactions energy: -42.267 where: short stacking energy: -42.267 Base-Backbone interact. energy: 0.891 local terms energy: -66.607275 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -13.729 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -8.537 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: 10 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -304.907175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.907175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.907175 (E_RNA) where: Base-Base interactions energy: -204.505 where: short stacking energy: -96.664 Base-Backbone interact. energy: 0.704 local terms energy: -101.105804 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -23.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -322.656363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.656363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.656363 (E_RNA) where: Base-Base interactions energy: -212.557 where: short stacking energy: -99.550 Base-Backbone interact. energy: -0.799 local terms energy: -109.299905 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -32.933 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: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -316.166454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.166454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.166454 (E_RNA) where: Base-Base interactions energy: -214.272 where: short stacking energy: -104.954 Base-Backbone interact. energy: -0.044 local terms energy: -101.850798 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -20.580 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -23.655 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: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -289.186422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.186422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.186422 (E_RNA) where: Base-Base interactions energy: -189.097 where: short stacking energy: -98.982 Base-Backbone interact. energy: -0.394 local terms energy: -99.695947 where: bonds (distance) C4'-P energy: -13.557 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -13.672 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: 5, replica: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -280.533580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.533580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.533580 (E_RNA) where: Base-Base interactions energy: -181.225 where: short stacking energy: -86.704 Base-Backbone interact. energy: -0.845 local terms energy: -98.463833 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -22.623 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: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -201.510549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.510549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.510549 (E_RNA) where: Base-Base interactions energy: -109.613 where: short stacking energy: -63.310 Base-Backbone interact. energy: -0.931 local terms energy: -90.967230 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -15.188 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: 5 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -160.600225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.600225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.600225 (E_RNA) where: Base-Base interactions energy: -98.345 where: short stacking energy: -42.805 Base-Backbone interact. energy: -0.327 local terms energy: -61.928002 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -16.319 flat angles P-C4'-P energy: -8.840 tors. eta vs tors. theta energy: 0.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -123.757476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.757476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.757476 (E_RNA) where: Base-Base interactions energy: -52.655 where: short stacking energy: -48.692 Base-Backbone interact. energy: -0.135 local terms energy: -70.967282 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -15.975 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -2.528 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: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -133.912134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.912134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.912134 (E_RNA) where: Base-Base interactions energy: -51.661 where: short stacking energy: -42.755 Base-Backbone interact. energy: -0.044 local terms energy: -82.206990 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -7.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -104.636580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.636580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.636580 (E_RNA) where: Base-Base interactions energy: -44.124 where: short stacking energy: -41.129 Base-Backbone interact. energy: -0.206 local terms energy: -60.306756 where: bonds (distance) C4'-P energy: -11.952 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -17.064 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: -6.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -306.345463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.345463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.345463 (E_RNA) where: Base-Base interactions energy: -202.241 where: short stacking energy: -101.012 Base-Backbone interact. energy: 0.356 local terms energy: -104.460217 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -20.596 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -24.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -324.086724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.086724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.086724 (E_RNA) where: Base-Base interactions energy: -217.865 where: short stacking energy: -101.568 Base-Backbone interact. energy: -0.587 local terms energy: -105.634484 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -24.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -312.117775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.117775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.117775 (E_RNA) where: Base-Base interactions energy: -204.032 where: short stacking energy: -103.156 Base-Backbone interact. energy: -0.079 local terms energy: -108.006118 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -29.867 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: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -296.544086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.544086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.544086 (E_RNA) where: Base-Base interactions energy: -188.123 where: short stacking energy: -89.732 Base-Backbone interact. energy: -0.039 local terms energy: -108.382348 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -25.741 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: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -298.412515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.412515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.412515 (E_RNA) where: Base-Base interactions energy: -201.300 where: short stacking energy: -107.099 Base-Backbone interact. energy: -0.791 local terms energy: -96.321751 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -12.488 flat angles C4'-P-C4' energy: -19.587 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -29.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -194.118660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.118660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.118660 (E_RNA) where: Base-Base interactions energy: -111.501 where: short stacking energy: -65.776 Base-Backbone interact. energy: -0.784 local terms energy: -81.833568 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -8.278 tors. eta vs tors. theta energy: -10.646 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: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -148.323086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.323086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.323086 (E_RNA) where: Base-Base interactions energy: -69.855 where: short stacking energy: -57.456 Base-Backbone interact. energy: -1.320 local terms energy: -77.147767 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -16.233 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -9.219 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: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -136.939325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.939325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.939325 (E_RNA) where: Base-Base interactions energy: -75.333 where: short stacking energy: -58.604 Base-Backbone interact. energy: 2.825 local terms energy: -64.431654 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -17.093 flat angles C4'-P-C4' energy: -12.478 flat angles P-C4'-P energy: -8.522 tors. eta vs tors. theta energy: -9.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -135.592580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.592580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.592580 (E_RNA) where: Base-Base interactions energy: -69.578 where: short stacking energy: -61.898 Base-Backbone interact. energy: 4.035 local terms energy: -70.049552 where: bonds (distance) C4'-P energy: -6.590 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -10.694 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: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -114.004243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.004243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.004243 (E_RNA) where: Base-Base interactions energy: -49.093 where: short stacking energy: -49.093 Base-Backbone interact. energy: 0.279 local terms energy: -65.190854 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -16.056 flat angles C4'-P-C4' energy: -13.096 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -6.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -323.494092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.494092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.494092 (E_RNA) where: Base-Base interactions energy: -210.951 where: short stacking energy: -99.646 Base-Backbone interact. energy: -2.824 local terms energy: -109.718327 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -30.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -298.332022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.332022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.332022 (E_RNA) where: Base-Base interactions energy: -191.200 where: short stacking energy: -100.505 Base-Backbone interact. energy: -1.954 local terms energy: -105.178270 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -25.070 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: 3, replica: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -304.892309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.892309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.892309 (E_RNA) where: Base-Base interactions energy: -202.501 where: short stacking energy: -99.494 Base-Backbone interact. energy: -0.490 local terms energy: -101.901187 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -27.822 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: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -301.591261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.591261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.591261 (E_RNA) where: Base-Base interactions energy: -199.527 where: short stacking energy: -93.590 Base-Backbone interact. energy: 0.547 local terms energy: -102.612049 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -26.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -308.943803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.943803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.943803 (E_RNA) where: Base-Base interactions energy: -196.768 where: short stacking energy: -102.920 Base-Backbone interact. energy: -0.535 local terms energy: -111.640890 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -29.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -198.615427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.615427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.615427 (E_RNA) where: Base-Base interactions energy: -108.903 where: short stacking energy: -56.055 Base-Backbone interact. energy: 1.356 local terms energy: -91.068178 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -13.364 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: 130 Temperature: 1.200000 Total energy: -153.831210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.831210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.831210 (E_RNA) where: Base-Base interactions energy: -92.141 where: short stacking energy: -54.994 Base-Backbone interact. energy: -0.135 local terms energy: -61.555094 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -3.600 tors. eta vs tors. theta energy: -8.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -110.919141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.919141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.919141 (E_RNA) where: Base-Base interactions energy: -35.332 where: short stacking energy: -32.096 Base-Backbone interact. energy: 0.093 local terms energy: -75.680690 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -16.662 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: 0.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -118.531460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.531460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.531460 (E_RNA) where: Base-Base interactions energy: -50.267 where: short stacking energy: -49.915 Base-Backbone interact. energy: 0.148 local terms energy: -68.411885 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -19.350 flat angles P-C4'-P energy: -4.988 tors. eta vs tors. theta energy: -4.308 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: 10, replica: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -101.036380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.036380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.036380 (E_RNA) where: Base-Base interactions energy: -35.893 where: short stacking energy: -20.535 Base-Backbone interact. energy: -0.655 local terms energy: -64.488792 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -16.577 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: 0.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -321.733101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.733101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.733101 (E_RNA) where: Base-Base interactions energy: -225.079 where: short stacking energy: -102.823 Base-Backbone interact. energy: -1.150 local terms energy: -95.504374 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -24.382 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: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -306.964527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.964527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.964527 (E_RNA) where: Base-Base interactions energy: -202.057 where: short stacking energy: -106.532 Base-Backbone interact. energy: 1.012 local terms energy: -105.919467 where: bonds (distance) C4'-P energy: -13.896 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -27.662 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: 131 Temperature: 1.000000 Total energy: -317.585295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.585295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.585295 (E_RNA) where: Base-Base interactions energy: -202.045 where: short stacking energy: -98.809 Base-Backbone interact. energy: -0.178 local terms energy: -115.362993 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -20.069 flat angles P-C4'-P energy: -16.683 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: 4, replica: 4 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -284.046237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.046237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.046237 (E_RNA) where: Base-Base interactions energy: -183.196 where: short stacking energy: -91.675 Base-Backbone interact. energy: -0.479 local terms energy: -100.372036 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -25.847 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: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -300.409547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.409547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.409547 (E_RNA) where: Base-Base interactions energy: -191.932 where: short stacking energy: -98.935 Base-Backbone interact. energy: -0.408 local terms energy: -108.070144 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -32.069 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: 6, replica: 7 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -189.787710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.787710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.787710 (E_RNA) where: Base-Base interactions energy: -110.350 where: short stacking energy: -62.893 Base-Backbone interact. energy: 0.989 local terms energy: -80.426681 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -12.816 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -11.783 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: 7, replica: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -146.951174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.951174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.951174 (E_RNA) where: Base-Base interactions energy: -62.316 where: short stacking energy: -53.129 Base-Backbone interact. energy: -0.021 local terms energy: -84.613674 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -12.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -132.129117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.129117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.129117 (E_RNA) where: Base-Base interactions energy: -64.048 where: short stacking energy: -57.426 Base-Backbone interact. energy: -0.353 local terms energy: -67.728669 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -17.107 flat angles P-C4'-P energy: -8.067 tors. eta vs tors. theta energy: -3.855 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: 5 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -111.134278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.134278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.134278 (E_RNA) where: Base-Base interactions energy: -44.678 where: short stacking energy: -41.331 Base-Backbone interact. energy: -0.261 local terms energy: -66.195667 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -14.687 flat angles P-C4'-P energy: -9.745 tors. eta vs tors. theta energy: -4.773 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: 10, replica: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -107.005566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.005566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.005566 (E_RNA) where: Base-Base interactions energy: -40.471 where: short stacking energy: -37.003 Base-Backbone interact. energy: -0.618 local terms energy: -65.916607 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -7.940 tors. eta vs tors. theta energy: 0.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -322.762229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.762229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.762229 (E_RNA) where: Base-Base interactions energy: -215.490 where: short stacking energy: -100.496 Base-Backbone interact. energy: -0.471 local terms energy: -106.801106 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -26.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -301.454007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.454007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.454007 (E_RNA) where: Base-Base interactions energy: -195.406 where: short stacking energy: -97.021 Base-Backbone interact. energy: -0.425 local terms energy: -105.622810 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -26.156 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: 132 Temperature: 1.000000 Total energy: -316.556438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.556438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.556438 (E_RNA) where: Base-Base interactions energy: -215.414 where: short stacking energy: -98.215 Base-Backbone interact. energy: -0.608 local terms energy: -100.534638 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -27.253 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: 4 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -288.058478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.058478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.058478 (E_RNA) where: Base-Base interactions energy: -193.958 where: short stacking energy: -97.228 Base-Backbone interact. energy: 2.191 local terms energy: -96.290769 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -16.954 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -27.022 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: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -295.894151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.894151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.894151 (E_RNA) where: Base-Base interactions energy: -186.129 where: short stacking energy: -79.613 Base-Backbone interact. energy: -0.010 local terms energy: -109.755313 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -21.526 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -26.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -201.987882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.987882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.987882 (E_RNA) where: Base-Base interactions energy: -121.337 where: short stacking energy: -79.792 Base-Backbone interact. energy: -0.139 local terms energy: -80.511971 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -15.668 flat angles C4'-P-C4' energy: -11.832 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -18.503 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: 2 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -124.653804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.653804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.653804 (E_RNA) where: Base-Base interactions energy: -49.507 where: short stacking energy: -49.507 Base-Backbone interact. energy: -0.234 local terms energy: -74.913249 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -3.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -122.546418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.546418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.546418 (E_RNA) where: Base-Base interactions energy: -46.537 where: short stacking energy: -46.537 Base-Backbone interact. energy: -0.512 local terms energy: -75.497254 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -16.774 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -4.473 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: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -106.981474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.981474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.981474 (E_RNA) where: Base-Base interactions energy: -38.242 where: short stacking energy: -34.528 Base-Backbone interact. energy: -0.440 local terms energy: -68.299599 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -15.249 flat angles P-C4'-P energy: -13.444 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: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -103.561675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.561675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.561675 (E_RNA) where: Base-Base interactions energy: -40.912 where: short stacking energy: -40.413 Base-Backbone interact. energy: -0.267 local terms energy: -62.382836 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -6.525 tors. eta vs tors. theta energy: -2.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -328.636377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.636377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.636377 (E_RNA) where: Base-Base interactions energy: -217.161 where: short stacking energy: -101.408 Base-Backbone interact. energy: -0.022 local terms energy: -111.453648 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -26.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -323.734817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.734817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.734817 (E_RNA) where: Base-Base interactions energy: -218.868 where: short stacking energy: -106.336 Base-Backbone interact. energy: -0.234 local terms energy: -104.632750 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -28.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -291.839696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.839696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.839696 (E_RNA) where: Base-Base interactions energy: -190.086 where: short stacking energy: -87.533 Base-Backbone interact. energy: -0.687 local terms energy: -101.067167 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -23.113 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: 4, replica: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -305.240789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.240789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.240789 (E_RNA) where: Base-Base interactions energy: -194.384 where: short stacking energy: -98.257 Base-Backbone interact. energy: -0.636 local terms energy: -110.220528 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -30.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -288.018101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.018101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.018101 (E_RNA) where: Base-Base interactions energy: -194.339 where: short stacking energy: -102.801 Base-Backbone interact. energy: -0.057 local terms energy: -93.621954 where: bonds (distance) C4'-P energy: -13.644 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -15.788 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: 6, replica: 7 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -229.244603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.244603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.244603 (E_RNA) where: Base-Base interactions energy: -133.945 where: short stacking energy: -62.704 Base-Backbone interact. energy: -0.101 local terms energy: -95.198730 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -13.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -135.387656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.387656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.387656 (E_RNA) where: Base-Base interactions energy: -62.285 where: short stacking energy: -62.285 Base-Backbone interact. energy: -0.163 local terms energy: -72.940526 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -14.208 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: -11.742 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: 8, replica: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -127.365418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.365418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.365418 (E_RNA) where: Base-Base interactions energy: -61.288 where: short stacking energy: -41.809 Base-Backbone interact. energy: -1.507 local terms energy: -64.570033 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: 0.953 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: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -108.442555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.442555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.442555 (E_RNA) where: Base-Base interactions energy: -34.107 where: short stacking energy: -34.107 Base-Backbone interact. energy: -1.301 local terms energy: -73.034063 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -0.964 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: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -107.234699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.234699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.234699 (E_RNA) where: Base-Base interactions energy: -44.098 where: short stacking energy: -44.098 Base-Backbone interact. energy: -0.529 local terms energy: -62.607748 where: bonds (distance) C4'-P energy: -13.098 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -15.407 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -0.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -329.271961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.271961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.271961 (E_RNA) where: Base-Base interactions energy: -219.606 where: short stacking energy: -104.932 Base-Backbone interact. energy: -1.892 local terms energy: -107.774563 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -29.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -321.236190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.236190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.236190 (E_RNA) where: Base-Base interactions energy: -218.306 where: short stacking energy: -104.513 Base-Backbone interact. energy: -0.328 local terms energy: -102.602580 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -29.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -311.334905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.334905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.334905 (E_RNA) where: Base-Base interactions energy: -202.790 where: short stacking energy: -105.063 Base-Backbone interact. energy: -1.367 local terms energy: -107.178716 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -30.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -294.622115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.622115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.622115 (E_RNA) where: Base-Base interactions energy: -190.347 where: short stacking energy: -99.804 Base-Backbone interact. energy: -0.865 local terms energy: -103.409891 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -22.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -279.980115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.980115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.980115 (E_RNA) where: Base-Base interactions energy: -187.653 where: short stacking energy: -96.420 Base-Backbone interact. energy: -0.152 local terms energy: -92.174732 where: bonds (distance) C4'-P energy: -12.887 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -25.582 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: 7 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -212.132608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.132608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.132608 (E_RNA) where: Base-Base interactions energy: -122.490 where: short stacking energy: -72.850 Base-Backbone interact. energy: -0.862 local terms energy: -88.779925 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -8.209 tors. eta vs tors. theta energy: -18.251 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: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -143.713657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.713657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.713657 (E_RNA) where: Base-Base interactions energy: -83.887 where: short stacking energy: -50.754 Base-Backbone interact. energy: -1.704 local terms energy: -58.122186 where: bonds (distance) C4'-P energy: -12.672 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -14.441 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: 2.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -124.442676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.442676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.442676 (E_RNA) where: Base-Base interactions energy: -60.192 where: short stacking energy: -43.428 Base-Backbone interact. energy: -1.468 local terms energy: -62.782766 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -1.009 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: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -111.845307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.845307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.845307 (E_RNA) where: Base-Base interactions energy: -36.445 where: short stacking energy: -36.445 Base-Backbone interact. energy: 0.853 local terms energy: -76.253529 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -10.137 tors. eta vs tors. theta energy: -6.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -108.634352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.634352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.634352 (E_RNA) where: Base-Base interactions energy: -45.950 where: short stacking energy: -36.263 Base-Backbone interact. energy: -0.298 local terms energy: -62.385630 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -12.984 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -1.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -322.401163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.401163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.401163 (E_RNA) where: Base-Base interactions energy: -213.716 where: short stacking energy: -101.063 Base-Backbone interact. energy: -1.468 local terms energy: -107.217570 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -29.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -325.414863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.414863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.414863 (E_RNA) where: Base-Base interactions energy: -217.535 where: short stacking energy: -112.134 Base-Backbone interact. energy: -0.364 local terms energy: -107.515749 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -33.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -332.515727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.515727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.515727 (E_RNA) where: Base-Base interactions energy: -218.593 where: short stacking energy: -107.688 Base-Backbone interact. energy: -0.040 local terms energy: -113.883082 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -19.187 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -33.677 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: 10 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -286.290097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.290097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.290097 (E_RNA) where: Base-Base interactions energy: -185.481 where: short stacking energy: -87.359 Base-Backbone interact. energy: -0.242 local terms energy: -100.567084 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -19.468 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: 5, replica: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -284.542458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.542458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.542458 (E_RNA) where: Base-Base interactions energy: -188.543 where: short stacking energy: -95.120 Base-Backbone interact. energy: -0.379 local terms energy: -95.620746 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -17.271 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -24.526 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: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -210.633054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.633054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.633054 (E_RNA) where: Base-Base interactions energy: -128.239 where: short stacking energy: -70.160 Base-Backbone interact. energy: -0.595 local terms energy: -81.799735 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -11.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -141.115105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.115105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.115105 (E_RNA) where: Base-Base interactions energy: -64.511 where: short stacking energy: -53.057 Base-Backbone interact. energy: -0.975 local terms energy: -75.628958 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -14.834 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -12.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -129.908964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.908964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.908964 (E_RNA) where: Base-Base interactions energy: -56.134 where: short stacking energy: -47.790 Base-Backbone interact. energy: -0.449 local terms energy: -73.325480 where: bonds (distance) C4'-P energy: -12.398 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -8.940 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: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -127.713462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.713462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.713462 (E_RNA) where: Base-Base interactions energy: -54.315 where: short stacking energy: -39.752 Base-Backbone interact. energy: -0.588 local terms energy: -72.811126 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -16.601 flat angles P-C4'-P energy: -11.753 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: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -118.482028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.482028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.482028 (E_RNA) where: Base-Base interactions energy: -48.842 where: short stacking energy: -47.987 Base-Backbone interact. energy: 0.409 local terms energy: -70.049988 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -7.681 tors. eta vs tors. theta energy: -9.247 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: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -317.851046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.851046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.851046 (E_RNA) where: Base-Base interactions energy: -203.832 where: short stacking energy: -99.972 Base-Backbone interact. energy: -0.012 local terms energy: -114.007213 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -23.110 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -31.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -321.499362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.499362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.499362 (E_RNA) where: Base-Base interactions energy: -215.930 where: short stacking energy: -103.930 Base-Backbone interact. energy: 1.658 local terms energy: -107.226781 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -29.101 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: 10 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -284.368599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.368599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.368599 (E_RNA) where: Base-Base interactions energy: -190.690 where: short stacking energy: -98.581 Base-Backbone interact. energy: -0.623 local terms energy: -93.055748 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -17.947 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -19.116 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: 4, replica: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -309.798277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.798277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.798277 (E_RNA) where: Base-Base interactions energy: -199.840 where: short stacking energy: -93.490 Base-Backbone interact. energy: -0.031 local terms energy: -109.926819 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -33.436 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: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -286.939599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.939599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.939599 (E_RNA) where: Base-Base interactions energy: -192.315 where: short stacking energy: -96.419 Base-Backbone interact. energy: -0.065 local terms energy: -94.558941 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -12.315 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -26.681 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: 6, replica: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -215.391874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.391874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.391874 (E_RNA) where: Base-Base interactions energy: -128.832 where: short stacking energy: -68.230 Base-Backbone interact. energy: -0.747 local terms energy: -85.812981 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -9.079 tors. eta vs tors. theta energy: -14.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -136.009903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.009903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.009903 (E_RNA) where: Base-Base interactions energy: -55.923 where: short stacking energy: -55.923 Base-Backbone interact. energy: -1.326 local terms energy: -78.761212 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -9.458 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -14.797 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: 5 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -129.071803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.071803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.071803 (E_RNA) where: Base-Base interactions energy: -50.065 where: short stacking energy: -50.065 Base-Backbone interact. energy: -0.541 local terms energy: -78.465251 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -8.592 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: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -118.708846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.708846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.708846 (E_RNA) where: Base-Base interactions energy: -46.902 where: short stacking energy: -46.481 Base-Backbone interact. energy: -0.374 local terms energy: -71.432397 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -15.309 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -5.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -107.481822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.481822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.481822 (E_RNA) where: Base-Base interactions energy: -42.763 where: short stacking energy: -41.271 Base-Backbone interact. energy: -0.105 local terms energy: -64.613973 where: bonds (distance) C4'-P energy: -12.079 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -7.627 tors. eta vs tors. theta energy: -7.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -325.280617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.280617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.280617 (E_RNA) where: Base-Base interactions energy: -207.230 where: short stacking energy: -100.552 Base-Backbone interact. energy: -0.643 local terms energy: -117.408205 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -19.973 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: 2, replica: 8 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -310.965540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.965540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.965540 (E_RNA) where: Base-Base interactions energy: -209.520 where: short stacking energy: -102.626 Base-Backbone interact. energy: -0.296 local terms energy: -101.149424 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -24.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -283.157705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.157705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.157705 (E_RNA) where: Base-Base interactions energy: -190.053 where: short stacking energy: -91.163 Base-Backbone interact. energy: -0.937 local terms energy: -92.168097 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -19.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -303.455852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.455852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.455852 (E_RNA) where: Base-Base interactions energy: -203.272 where: short stacking energy: -102.606 Base-Backbone interact. energy: 0.457 local terms energy: -100.640541 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -28.471 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: 5, replica: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -278.353141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.353141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.353141 (E_RNA) where: Base-Base interactions energy: -192.920 where: short stacking energy: -100.464 Base-Backbone interact. energy: -0.152 local terms energy: -85.281571 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -19.193 flat angles P-C4'-P energy: -3.519 tors. eta vs tors. theta energy: -22.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -214.853379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.853379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.853379 (E_RNA) where: Base-Base interactions energy: -125.975 where: short stacking energy: -65.307 Base-Backbone interact. energy: -0.014 local terms energy: -88.864904 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -12.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -133.821257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.821257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.821257 (E_RNA) where: Base-Base interactions energy: -55.756 where: short stacking energy: -46.639 Base-Backbone interact. energy: 0.386 local terms energy: -78.451478 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -4.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -113.019643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.019643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.019643 (E_RNA) where: Base-Base interactions energy: -41.035 where: short stacking energy: -41.035 Base-Backbone interact. energy: -0.057 local terms energy: -71.927463 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -3.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -111.781722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.781722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.781722 (E_RNA) where: Base-Base interactions energy: -53.953 where: short stacking energy: -42.133 Base-Backbone interact. energy: -0.522 local terms energy: -57.306626 where: bonds (distance) C4'-P energy: -12.119 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: 1.174 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: 10, replica: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -111.085586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.085586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.085586 (E_RNA) where: Base-Base interactions energy: -42.227 where: short stacking energy: -40.670 Base-Backbone interact. energy: -1.338 local terms energy: -67.520170 where: bonds (distance) C4'-P energy: -9.051 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -10.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -312.667996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.667996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.667996 (E_RNA) where: Base-Base interactions energy: -207.862 where: short stacking energy: -104.235 Base-Backbone interact. energy: -0.083 local terms energy: -104.723290 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -25.315 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: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -311.447192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.447192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.447192 (E_RNA) where: Base-Base interactions energy: -204.129 where: short stacking energy: -99.664 Base-Backbone interact. energy: -0.167 local terms energy: -107.151861 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -30.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -317.444790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.444790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.444790 (E_RNA) where: Base-Base interactions energy: -206.875 where: short stacking energy: -104.363 Base-Backbone interact. energy: -0.024 local terms energy: -110.545734 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -30.240 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: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -273.809897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.809897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.809897 (E_RNA) where: Base-Base interactions energy: -172.372 where: short stacking energy: -73.933 Base-Backbone interact. energy: -0.680 local terms energy: -100.757912 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -21.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -288.761827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.761827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.761827 (E_RNA) where: Base-Base interactions energy: -190.840 where: short stacking energy: -90.492 Base-Backbone interact. energy: -1.460 local terms energy: -96.462139 where: bonds (distance) C4'-P energy: -13.757 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -26.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -198.436831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.436831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.436831 (E_RNA) where: Base-Base interactions energy: -109.840 where: short stacking energy: -61.117 Base-Backbone interact. energy: -0.239 local terms energy: -88.358151 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -14.688 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -16.650 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: 7, replica: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -133.081345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.081345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.081345 (E_RNA) where: Base-Base interactions energy: -48.878 where: short stacking energy: -48.878 Base-Backbone interact. energy: -0.237 local terms energy: -83.966746 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -18.287 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -11.718 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: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -122.820230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.820230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.820230 (E_RNA) where: Base-Base interactions energy: -48.292 where: short stacking energy: -39.310 Base-Backbone interact. energy: -0.236 local terms energy: -74.292028 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -7.769 tors. eta vs tors. theta energy: -5.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -131.549187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.549187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.549187 (E_RNA) where: Base-Base interactions energy: -54.008 where: short stacking energy: -49.010 Base-Backbone interact. energy: -0.089 local terms energy: -77.451663 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -11.958 flat angles C4'-P-C4' energy: -17.332 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -15.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -126.323033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.323033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.323033 (E_RNA) where: Base-Base interactions energy: -48.161 where: short stacking energy: -48.045 Base-Backbone interact. energy: -0.053 local terms energy: -78.109349 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -8.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -314.147923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.147923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.147923 (E_RNA) where: Base-Base interactions energy: -213.664 where: short stacking energy: -103.969 Base-Backbone interact. energy: 1.665 local terms energy: -102.149248 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -22.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -321.836022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.836022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.836022 (E_RNA) where: Base-Base interactions energy: -208.105 where: short stacking energy: -103.178 Base-Backbone interact. energy: -0.175 local terms energy: -113.556116 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -16.110 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: 3, replica: 6 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -303.124091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.124091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.124091 (E_RNA) where: Base-Base interactions energy: -195.886 where: short stacking energy: -99.172 Base-Backbone interact. energy: -0.407 local terms energy: -106.831059 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -32.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -306.054165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.054165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.054165 (E_RNA) where: Base-Base interactions energy: -203.297 where: short stacking energy: -105.854 Base-Backbone interact. energy: -0.165 local terms energy: -102.591908 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -14.711 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -28.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -274.279364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.279364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.279364 (E_RNA) where: Base-Base interactions energy: -180.085 where: short stacking energy: -88.246 Base-Backbone interact. energy: -1.056 local terms energy: -93.138838 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -19.687 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: 6, replica: 7 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -223.361473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.361473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.361473 (E_RNA) where: Base-Base interactions energy: -130.203 where: short stacking energy: -82.446 Base-Backbone interact. energy: -0.130 local terms energy: -93.028257 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -15.413 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -24.615 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: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -127.343140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.343140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.343140 (E_RNA) where: Base-Base interactions energy: -48.931 where: short stacking energy: -43.993 Base-Backbone interact. energy: 0.214 local terms energy: -78.626093 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -6.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -127.259898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.259898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.259898 (E_RNA) where: Base-Base interactions energy: -60.081 where: short stacking energy: -57.592 Base-Backbone interact. energy: -0.040 local terms energy: -67.138740 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -15.471 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -8.686 tors. eta vs tors. theta energy: -3.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -109.091406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.091406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.091406 (E_RNA) where: Base-Base interactions energy: -37.624 where: short stacking energy: -31.845 Base-Backbone interact. energy: 0.345 local terms energy: -71.812131 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -2.554 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: 139 Temperature: 1.350000 Total energy: -114.266232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.266232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.266232 (E_RNA) where: Base-Base interactions energy: -42.106 where: short stacking energy: -39.815 Base-Backbone interact. energy: -0.195 local terms energy: -71.965130 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -14.217 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -6.988 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: 3 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -335.066606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.066606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.066606 (E_RNA) where: Base-Base interactions energy: -223.768 where: short stacking energy: -117.271 Base-Backbone interact. energy: -0.003 local terms energy: -111.295700 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -33.095 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: 2, replica: 8 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -311.146818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.146818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.146818 (E_RNA) where: Base-Base interactions energy: -209.091 where: short stacking energy: -103.337 Base-Backbone interact. energy: -1.103 local terms energy: -100.953029 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -18.478 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -24.033 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: 3, replica: 4 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -290.383676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.383676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.383676 (E_RNA) where: Base-Base interactions energy: -189.458 where: short stacking energy: -93.555 Base-Backbone interact. energy: -0.232 local terms energy: -100.693734 where: bonds (distance) C4'-P energy: -14.663 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -25.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -295.589268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.589268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.589268 (E_RNA) where: Base-Base interactions energy: -192.255 where: short stacking energy: -92.777 Base-Backbone interact. energy: -0.286 local terms energy: -103.048769 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -33.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -231.290626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.290626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.290626 (E_RNA) where: Base-Base interactions energy: -139.235 where: short stacking energy: -89.849 Base-Backbone interact. energy: 0.088 local terms energy: -92.143984 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -16.289 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: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -208.670563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.670563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.670563 (E_RNA) where: Base-Base interactions energy: -133.726 where: short stacking energy: -63.246 Base-Backbone interact. energy: -0.626 local terms energy: -74.318001 where: bonds (distance) C4'-P energy: -13.579 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -14.300 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -10.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -121.959802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.959802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.959802 (E_RNA) where: Base-Base interactions energy: -51.885 where: short stacking energy: -51.885 Base-Backbone interact. energy: -0.093 local terms energy: -69.981560 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -13.229 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -7.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -127.055242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.055242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.055242 (E_RNA) where: Base-Base interactions energy: -49.776 where: short stacking energy: -47.778 Base-Backbone interact. energy: -0.014 local terms energy: -77.265218 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -14.071 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -11.504 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: 5 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -135.654064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.654064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.654064 (E_RNA) where: Base-Base interactions energy: -59.677 where: short stacking energy: -39.097 Base-Backbone interact. energy: -0.304 local terms energy: -75.673434 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -17.397 flat angles P-C4'-P energy: -13.514 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: 10, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -104.132438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.132438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.132438 (E_RNA) where: Base-Base interactions energy: -43.963 where: short stacking energy: -42.822 Base-Backbone interact. energy: -0.299 local terms energy: -59.871315 where: bonds (distance) C4'-P energy: -9.569 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -17.365 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -2.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -327.866208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.866208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.866208 (E_RNA) where: Base-Base interactions energy: -214.016 where: short stacking energy: -103.911 Base-Backbone interact. energy: -0.061 local terms energy: -113.789309 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -33.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -312.140962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.140962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.140962 (E_RNA) where: Base-Base interactions energy: -200.849 where: short stacking energy: -107.341 Base-Backbone interact. energy: -0.076 local terms energy: -111.215528 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -28.831 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: 8 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -294.188526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.188526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.188526 (E_RNA) where: Base-Base interactions energy: -200.633 where: short stacking energy: -92.813 Base-Backbone interact. energy: -0.590 local terms energy: -92.965982 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -21.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -316.307216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.307216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.307216 (E_RNA) where: Base-Base interactions energy: -201.546 where: short stacking energy: -107.649 Base-Backbone interact. energy: -0.579 local terms energy: -114.182327 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -27.462 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: 5, replica: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -216.014114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.014114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.014114 (E_RNA) where: Base-Base interactions energy: -136.908 where: short stacking energy: -73.203 Base-Backbone interact. energy: -0.143 local terms energy: -78.962738 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -12.340 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: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -153.524001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.524001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.524001 (E_RNA) where: Base-Base interactions energy: -68.341 where: short stacking energy: -61.268 Base-Backbone interact. energy: -0.700 local terms energy: -84.483126 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -8.289 tors. eta vs tors. theta energy: -14.552 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: 7 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -196.566845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.566845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.566845 (E_RNA) where: Base-Base interactions energy: -107.647 where: short stacking energy: -74.566 Base-Backbone interact. energy: -0.051 local terms energy: -88.869059 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -19.146 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -19.807 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: 8, replica: 5 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -137.859832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.859832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.859832 (E_RNA) where: Base-Base interactions energy: -62.968 where: short stacking energy: -39.303 Base-Backbone interact. energy: -0.194 local terms energy: -74.697661 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -17.825 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -5.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -129.269632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.269632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.269632 (E_RNA) where: Base-Base interactions energy: -57.069 where: short stacking energy: -57.069 Base-Backbone interact. energy: -0.029 local terms energy: -72.172433 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -15.502 flat angles P-C4'-P energy: -10.039 tors. eta vs tors. theta energy: -14.836 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: 10, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -115.120492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.120492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.120492 (E_RNA) where: Base-Base interactions energy: -52.516 where: short stacking energy: -48.177 Base-Backbone interact. energy: -1.323 local terms energy: -61.281459 where: bonds (distance) C4'-P energy: -12.004 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -14.641 flat angles P-C4'-P energy: -8.742 tors. eta vs tors. theta energy: -10.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -330.055423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.055423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.055423 (E_RNA) where: Base-Base interactions energy: -215.279 where: short stacking energy: -109.341 Base-Backbone interact. energy: 0.377 local terms energy: -115.152671 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -33.853 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: 4 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -318.642778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.642778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.642778 (E_RNA) where: Base-Base interactions energy: -212.336 where: short stacking energy: -106.691 Base-Backbone interact. energy: -0.060 local terms energy: -106.246327 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -27.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -305.574118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.574118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.574118 (E_RNA) where: Base-Base interactions energy: -195.304 where: short stacking energy: -100.094 Base-Backbone interact. energy: -0.397 local terms energy: -109.872567 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -28.738 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: 4, replica: 8 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -272.941092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.941092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.941092 (E_RNA) where: Base-Base interactions energy: -171.295 where: short stacking energy: -83.778 Base-Backbone interact. energy: -0.455 local terms energy: -101.190687 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -23.671 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: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -165.460421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.460421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.460421 (E_RNA) where: Base-Base interactions energy: -76.222 where: short stacking energy: -76.222 Base-Backbone interact. energy: -0.367 local terms energy: -88.870629 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -16.538 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -18.635 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: 6, replica: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -215.775860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.775860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.775860 (E_RNA) where: Base-Base interactions energy: -126.047 where: short stacking energy: -68.046 Base-Backbone interact. energy: 0.315 local terms energy: -90.043879 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -15.696 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -16.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -135.505042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.505042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.505042 (E_RNA) where: Base-Base interactions energy: -52.940 where: short stacking energy: -49.336 Base-Backbone interact. energy: -0.318 local terms energy: -82.246730 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -7.290 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: 7 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -197.973156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.973156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.973156 (E_RNA) where: Base-Base interactions energy: -118.700 where: short stacking energy: -72.445 Base-Backbone interact. energy: -0.029 local terms energy: -79.243952 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -14.683 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -13.953 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: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -112.983316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.983316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.983316 (E_RNA) where: Base-Base interactions energy: -40.502 where: short stacking energy: -39.274 Base-Backbone interact. energy: -0.137 local terms energy: -72.344419 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -3.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -105.743574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.743574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.743574 (E_RNA) where: Base-Base interactions energy: -35.219 where: short stacking energy: -34.610 Base-Backbone interact. energy: 0.560 local terms energy: -71.084735 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -0.684 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: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -332.795011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.795011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.795011 (E_RNA) where: Base-Base interactions energy: -219.062 where: short stacking energy: -108.558 Base-Backbone interact. energy: 0.121 local terms energy: -113.854099 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -32.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -310.602150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.602150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.602150 (E_RNA) where: Base-Base interactions energy: -193.813 where: short stacking energy: -101.706 Base-Backbone interact. energy: 1.359 local terms energy: -118.148829 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -31.781 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: 3, replica: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -306.011737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.011737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.011737 (E_RNA) where: Base-Base interactions energy: -204.789 where: short stacking energy: -105.063 Base-Backbone interact. energy: -0.017 local terms energy: -101.205087 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -26.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -300.645415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.645415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.645415 (E_RNA) where: Base-Base interactions energy: -196.733 where: short stacking energy: -100.880 Base-Backbone interact. energy: -2.962 local terms energy: -100.950265 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -15.852 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -25.963 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: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -153.921183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.921183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.921183 (E_RNA) where: Base-Base interactions energy: -85.289 where: short stacking energy: -54.042 Base-Backbone interact. energy: -0.257 local terms energy: -68.375674 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -5.914 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: 143 Temperature: 1.150000 Total energy: -132.051054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.051054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.051054 (E_RNA) where: Base-Base interactions energy: -58.632 where: short stacking energy: -56.952 Base-Backbone interact. energy: -0.026 local terms energy: -73.393365 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -1.145 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: 143 Temperature: 1.200000 Total energy: -207.489635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.489635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.489635 (E_RNA) where: Base-Base interactions energy: -131.121 where: short stacking energy: -76.422 Base-Backbone interact. energy: -0.050 local terms energy: -76.318180 where: bonds (distance) C4'-P energy: -12.172 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -14.887 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -14.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -216.698049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.698049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.698049 (E_RNA) where: Base-Base interactions energy: -124.946 where: short stacking energy: -76.064 Base-Backbone interact. energy: -0.047 local terms energy: -91.705126 where: bonds (distance) C4'-P energy: -13.522 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -23.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -128.814722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.814722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.814722 (E_RNA) where: Base-Base interactions energy: -57.642 where: short stacking energy: -56.305 Base-Backbone interact. energy: -0.153 local terms energy: -71.019174 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -7.162 tors. eta vs tors. theta energy: -9.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -117.288083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.288083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.288083 (E_RNA) where: Base-Base interactions energy: -53.156 where: short stacking energy: -36.200 Base-Backbone interact. energy: -0.420 local terms energy: -63.711572 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -14.529 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -4.229 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: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -333.251930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.251930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.251930 (E_RNA) where: Base-Base interactions energy: -221.852 where: short stacking energy: -110.095 Base-Backbone interact. energy: -0.789 local terms energy: -110.611872 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -33.220 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: 2, replica: 4 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -308.225797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.225797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.225797 (E_RNA) where: Base-Base interactions energy: -197.890 where: short stacking energy: -104.790 Base-Backbone interact. energy: -0.633 local terms energy: -109.702913 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -29.495 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: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -303.716780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.716780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.716780 (E_RNA) where: Base-Base interactions energy: -196.961 where: short stacking energy: -100.241 Base-Backbone interact. energy: -0.125 local terms energy: -106.631243 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -28.750 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: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -279.262307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.262307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.262307 (E_RNA) where: Base-Base interactions energy: -184.463 where: short stacking energy: -86.530 Base-Backbone interact. energy: -1.640 local terms energy: -93.158933 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -16.544 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -27.076 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: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -142.046458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.046458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.046458 (E_RNA) where: Base-Base interactions energy: -62.488 where: short stacking energy: -62.488 Base-Backbone interact. energy: -0.176 local terms energy: -79.382901 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -10.877 flat angles C4'-P-C4' energy: -20.883 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -13.757 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: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -144.261463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.261463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.261463 (E_RNA) where: Base-Base interactions energy: -63.871 where: short stacking energy: -57.671 Base-Backbone interact. energy: -0.194 local terms energy: -80.196110 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -8.628 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: 7, replica: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -188.280662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.280662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.280662 (E_RNA) where: Base-Base interactions energy: -108.334 where: short stacking energy: -62.923 Base-Backbone interact. energy: -0.315 local terms energy: -79.631098 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -17.444 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -11.655 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: 8, replica: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -191.208191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.208191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.208191 (E_RNA) where: Base-Base interactions energy: -116.437 where: short stacking energy: -69.780 Base-Backbone interact. energy: 0.570 local terms energy: -75.341238 where: bonds (distance) C4'-P energy: -9.173 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -21.634 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -9.934 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: 9, replica: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -116.551266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.551266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.551266 (E_RNA) where: Base-Base interactions energy: -55.626 where: short stacking energy: -43.461 Base-Backbone interact. energy: 1.118 local terms energy: -62.043474 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -5.301 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -4.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -116.835861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.835861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.835861 (E_RNA) where: Base-Base interactions energy: -49.547 where: short stacking energy: -49.647 Base-Backbone interact. energy: -0.081 local terms energy: -67.207967 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -15.415 flat angles P-C4'-P energy: -8.623 tors. eta vs tors. theta energy: -1.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -332.246700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.246700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.246700 (E_RNA) where: Base-Base interactions energy: -211.874 where: short stacking energy: -102.130 Base-Backbone interact. energy: -0.029 local terms energy: -120.343724 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -30.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -313.342645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.342645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.342645 (E_RNA) where: Base-Base interactions energy: -199.906 where: short stacking energy: -92.327 Base-Backbone interact. energy: -0.681 local terms energy: -112.755833 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -18.512 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: 3, replica: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -301.449576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.449576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.449576 (E_RNA) where: Base-Base interactions energy: -193.975 where: short stacking energy: -96.654 Base-Backbone interact. energy: -0.188 local terms energy: -107.287318 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -31.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -278.650410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.650410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.650410 (E_RNA) where: Base-Base interactions energy: -184.642 where: short stacking energy: -88.595 Base-Backbone interact. energy: -0.083 local terms energy: -93.925480 where: bonds (distance) C4'-P energy: -15.313 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -15.802 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -27.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -182.236748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.236748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.236748 (E_RNA) where: Base-Base interactions energy: -98.270 where: short stacking energy: -47.380 Base-Backbone interact. energy: -0.384 local terms energy: -83.582815 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -14.366 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -13.746 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: 7 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -214.527075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.527075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.527075 (E_RNA) where: Base-Base interactions energy: -126.040 where: short stacking energy: -79.259 Base-Backbone interact. energy: -0.835 local terms energy: -87.652722 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -15.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -134.877196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.877196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.877196 (E_RNA) where: Base-Base interactions energy: -63.796 where: short stacking energy: -56.200 Base-Backbone interact. energy: -0.304 local terms energy: -70.776860 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -17.258 flat angles P-C4'-P energy: -6.207 tors. eta vs tors. theta energy: -8.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -194.560762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.560762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.560762 (E_RNA) where: Base-Base interactions energy: -109.823 where: short stacking energy: -64.445 Base-Backbone interact. energy: -0.040 local terms energy: -84.697259 where: bonds (distance) C4'-P energy: -12.330 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -10.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -106.780644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.780644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.780644 (E_RNA) where: Base-Base interactions energy: -36.983 where: short stacking energy: -34.337 Base-Backbone interact. energy: -2.007 local terms energy: -67.790262 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -13.769 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -0.457 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: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -110.363057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.363057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.363057 (E_RNA) where: Base-Base interactions energy: -47.964 where: short stacking energy: -44.564 Base-Backbone interact. energy: -0.112 local terms energy: -62.287326 where: bonds (distance) C4'-P energy: -12.305 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -13.619 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -3.414 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: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -316.300033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.300033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.300033 (E_RNA) where: Base-Base interactions energy: -207.093 where: short stacking energy: -117.384 Base-Backbone interact. energy: 1.872 local terms energy: -111.079260 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -26.236 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: 2, replica: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -311.647193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.647193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.647193 (E_RNA) where: Base-Base interactions energy: -204.688 where: short stacking energy: -99.083 Base-Backbone interact. energy: -0.155 local terms energy: -106.804836 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -30.496 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: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -305.628731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.628731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.628731 (E_RNA) where: Base-Base interactions energy: -201.058 where: short stacking energy: -107.214 Base-Backbone interact. energy: -0.386 local terms energy: -104.184906 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -28.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -273.826925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.826925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.826925 (E_RNA) where: Base-Base interactions energy: -186.031 where: short stacking energy: -85.979 Base-Backbone interact. energy: 0.023 local terms energy: -87.818871 where: bonds (distance) C4'-P energy: -11.926 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -22.206 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: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -194.785263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.785263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.785263 (E_RNA) where: Base-Base interactions energy: -104.517 where: short stacking energy: -62.277 Base-Backbone interact. energy: -0.372 local terms energy: -89.896726 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -14.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -220.191764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.191764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.191764 (E_RNA) where: Base-Base interactions energy: -134.203 where: short stacking energy: -80.201 Base-Backbone interact. energy: -0.025 local terms energy: -85.964053 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -11.512 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -20.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -207.341640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.341640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.341640 (E_RNA) where: Base-Base interactions energy: -121.195 where: short stacking energy: -80.693 Base-Backbone interact. energy: -0.275 local terms energy: -85.871456 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -13.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -127.974724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.974724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.974724 (E_RNA) where: Base-Base interactions energy: -50.569 where: short stacking energy: -50.569 Base-Backbone interact. energy: -0.132 local terms energy: -77.273696 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -9.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -117.853168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.853168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.853168 (E_RNA) where: Base-Base interactions energy: -53.031 where: short stacking energy: -39.610 Base-Backbone interact. energy: -0.355 local terms energy: -64.466931 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -14.371 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -2.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -105.395095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.395095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.395095 (E_RNA) where: Base-Base interactions energy: -45.978 where: short stacking energy: -33.370 Base-Backbone interact. energy: -0.133 local terms energy: -59.283585 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -8.319 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: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -323.962599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.962599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.962599 (E_RNA) where: Base-Base interactions energy: -213.492 where: short stacking energy: -116.709 Base-Backbone interact. energy: -0.087 local terms energy: -110.383919 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -28.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -322.037942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.037942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.037942 (E_RNA) where: Base-Base interactions energy: -215.198 where: short stacking energy: -99.637 Base-Backbone interact. energy: -0.912 local terms energy: -105.928147 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -25.384 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: 3, replica: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -304.660264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.660264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.660264 (E_RNA) where: Base-Base interactions energy: -205.283 where: short stacking energy: -104.200 Base-Backbone interact. energy: -0.034 local terms energy: -99.343247 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -30.138 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: 4, replica: 8 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -281.177923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.177923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.177923 (E_RNA) where: Base-Base interactions energy: -182.202 where: short stacking energy: -82.697 Base-Backbone interact. energy: -0.344 local terms energy: -98.631563 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -9.922 tors. eta vs tors. theta energy: -24.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -139.403026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.403026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.403026 (E_RNA) where: Base-Base interactions energy: -69.048 where: short stacking energy: -54.595 Base-Backbone interact. energy: 0.503 local terms energy: -70.858165 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -15.630 flat angles C4'-P-C4' energy: -20.445 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -2.103 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: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -209.304386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.304386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.304386 (E_RNA) where: Base-Base interactions energy: -123.236 where: short stacking energy: -79.734 Base-Backbone interact. energy: -0.047 local terms energy: -86.021458 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -13.938 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: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -196.984834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.984834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.984834 (E_RNA) where: Base-Base interactions energy: -117.317 where: short stacking energy: -69.955 Base-Backbone interact. energy: -0.746 local terms energy: -78.921770 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -8.061 tors. eta vs tors. theta energy: -12.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -128.467462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.467462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.467462 (E_RNA) where: Base-Base interactions energy: -56.914 where: short stacking energy: -47.805 Base-Backbone interact. energy: -0.188 local terms energy: -71.365504 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -6.131 tors. eta vs tors. theta energy: -7.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -109.665904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.665904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.665904 (E_RNA) where: Base-Base interactions energy: -52.618 where: short stacking energy: -50.935 Base-Backbone interact. energy: -0.149 local terms energy: -56.899545 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -9.586 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -1.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -95.253838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.253838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.253838 (E_RNA) where: Base-Base interactions energy: -32.472 where: short stacking energy: -28.805 Base-Backbone interact. energy: -0.377 local terms energy: -62.403994 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: 0.475 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: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -330.145457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.145457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.145457 (E_RNA) where: Base-Base interactions energy: -223.598 where: short stacking energy: -106.641 Base-Backbone interact. energy: -0.002 local terms energy: -106.545371 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -30.387 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: 2, replica: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -312.072515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.072515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.072515 (E_RNA) where: Base-Base interactions energy: -204.400 where: short stacking energy: -110.676 Base-Backbone interact. energy: -0.514 local terms energy: -107.157991 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -14.989 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -29.275 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: 3, replica: 8 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -275.054091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.054091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.054091 (E_RNA) where: Base-Base interactions energy: -182.754 where: short stacking energy: -82.897 Base-Backbone interact. energy: -0.616 local terms energy: -91.683796 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -20.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -296.705310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.705310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.705310 (E_RNA) where: Base-Base interactions energy: -192.244 where: short stacking energy: -90.500 Base-Backbone interact. energy: -0.001 local terms energy: -104.460348 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -19.463 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -28.481 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: 10 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -215.237149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.237149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.237149 (E_RNA) where: Base-Base interactions energy: -117.818 where: short stacking energy: -68.363 Base-Backbone interact. energy: -0.095 local terms energy: -97.324653 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -20.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -147.218967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.218967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.218967 (E_RNA) where: Base-Base interactions energy: -71.878 where: short stacking energy: -48.424 Base-Backbone interact. energy: -1.284 local terms energy: -74.056889 where: bonds (distance) C4'-P energy: -13.930 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -5.540 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: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -143.483586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.483586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.483586 (E_RNA) where: Base-Base interactions energy: -68.279 where: short stacking energy: -43.638 Base-Backbone interact. energy: -0.254 local terms energy: -74.951192 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -8.950 tors. eta vs tors. theta energy: -7.621 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: 7 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -183.909709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.909709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.909709 (E_RNA) where: Base-Base interactions energy: -101.562 where: short stacking energy: -51.631 Base-Backbone interact. energy: -0.270 local terms energy: -82.076952 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -12.426 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: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -115.855438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.855438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.855438 (E_RNA) where: Base-Base interactions energy: -46.725 where: short stacking energy: -47.625 Base-Backbone interact. energy: -1.136 local terms energy: -67.994294 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -9.594 flat angles P-C4'-P energy: -16.982 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: 10, replica: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -98.674094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.674094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.674094 (E_RNA) where: Base-Base interactions energy: -34.284 where: short stacking energy: -33.197 Base-Backbone interact. energy: -0.168 local terms energy: -64.221884 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -13.570 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -3.620 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: 1, replica: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -324.839325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.839325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.839325 (E_RNA) where: Base-Base interactions energy: -218.263 where: short stacking energy: -110.064 Base-Backbone interact. energy: -0.035 local terms energy: -106.541544 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -33.319 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: 2, replica: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -311.933143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.933143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.933143 (E_RNA) where: Base-Base interactions energy: -201.080 where: short stacking energy: -113.903 Base-Backbone interact. energy: 0.785 local terms energy: -111.638514 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -19.103 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -29.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -296.354999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.354999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.354999 (E_RNA) where: Base-Base interactions energy: -196.149 where: short stacking energy: -94.958 Base-Backbone interact. energy: 2.139 local terms energy: -102.345074 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -26.251 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: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -288.894848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.894848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.894848 (E_RNA) where: Base-Base interactions energy: -192.154 where: short stacking energy: -88.074 Base-Backbone interact. energy: -0.779 local terms energy: -95.961227 where: bonds (distance) C4'-P energy: -12.609 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -25.568 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: 10 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -215.913946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.913946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.913946 (E_RNA) where: Base-Base interactions energy: -129.192 where: short stacking energy: -74.834 Base-Backbone interact. energy: -0.358 local terms energy: -86.364685 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -12.426 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: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -201.912405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.912405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.912405 (E_RNA) where: Base-Base interactions energy: -116.194 where: short stacking energy: -61.371 Base-Backbone interact. energy: -0.299 local terms energy: -85.419985 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -11.706 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: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -130.524537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.524537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.524537 (E_RNA) where: Base-Base interactions energy: -51.706 where: short stacking energy: -49.864 Base-Backbone interact. energy: -0.186 local terms energy: -78.632358 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -11.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -178.613436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.613436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.613436 (E_RNA) where: Base-Base interactions energy: -104.041 where: short stacking energy: -55.378 Base-Backbone interact. energy: -1.208 local terms energy: -73.364601 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -17.532 flat angles C4'-P-C4' energy: -19.575 flat angles P-C4'-P energy: -7.723 tors. eta vs tors. theta energy: -11.050 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: 2 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -123.816267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.816267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.816267 (E_RNA) where: Base-Base interactions energy: -48.364 where: short stacking energy: -44.122 Base-Backbone interact. energy: 0.962 local terms energy: -76.414377 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -6.037 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: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -100.460861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.460861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.460861 (E_RNA) where: Base-Base interactions energy: -31.567 where: short stacking energy: -30.812 Base-Backbone interact. energy: 3.416 local terms energy: -72.310272 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -20.800 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -1.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -332.212824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.212824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.212824 (E_RNA) where: Base-Base interactions energy: -219.541 where: short stacking energy: -97.687 Base-Backbone interact. energy: -1.597 local terms energy: -111.075366 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -25.116 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: 4 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -301.337873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.337873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.337873 (E_RNA) where: Base-Base interactions energy: -200.605 where: short stacking energy: -93.149 Base-Backbone interact. energy: -0.110 local terms energy: -100.622176 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -19.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -311.959537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.959537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.959537 (E_RNA) where: Base-Base interactions energy: -205.163 where: short stacking energy: -102.902 Base-Backbone interact. energy: 0.054 local terms energy: -106.850087 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -29.002 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: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -295.420913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.420913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.420913 (E_RNA) where: Base-Base interactions energy: -196.163 where: short stacking energy: -98.053 Base-Backbone interact. energy: -0.321 local terms energy: -98.937002 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -27.145 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: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -213.862992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.862992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.862992 (E_RNA) where: Base-Base interactions energy: -120.498 where: short stacking energy: -75.617 Base-Backbone interact. energy: -0.110 local terms energy: -93.254894 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -19.517 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: 6, replica: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -171.773697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.773697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.773697 (E_RNA) where: Base-Base interactions energy: -90.990 where: short stacking energy: -59.852 Base-Backbone interact. energy: -0.572 local terms energy: -80.212200 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -9.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -193.602314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.602314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.602314 (E_RNA) where: Base-Base interactions energy: -111.540 where: short stacking energy: -64.188 Base-Backbone interact. energy: 0.539 local terms energy: -82.601701 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -18.276 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -9.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -140.715607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.715607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.715607 (E_RNA) where: Base-Base interactions energy: -58.094 where: short stacking energy: -47.017 Base-Backbone interact. energy: 0.410 local terms energy: -83.032190 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -5.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -129.656618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.656618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.656618 (E_RNA) where: Base-Base interactions energy: -56.301 where: short stacking energy: -44.627 Base-Backbone interact. energy: -0.057 local terms energy: -73.298897 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -13.837 flat angles C4'-P-C4' energy: -11.715 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -12.479 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: 2 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -114.911108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.911108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.911108 (E_RNA) where: Base-Base interactions energy: -56.922 where: short stacking energy: -35.152 Base-Backbone interact. energy: -1.096 local terms energy: -56.893657 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -11.714 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -0.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -321.433706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.433706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.433706 (E_RNA) where: Base-Base interactions energy: -207.506 where: short stacking energy: -97.833 Base-Backbone interact. energy: -0.180 local terms energy: -113.747392 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -29.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -307.323537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.323537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.323537 (E_RNA) where: Base-Base interactions energy: -209.578 where: short stacking energy: -102.093 Base-Backbone interact. energy: -0.623 local terms energy: -97.122375 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -15.538 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -24.991 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: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -299.377926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.377926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.377926 (E_RNA) where: Base-Base interactions energy: -199.687 where: short stacking energy: -101.392 Base-Backbone interact. energy: -0.324 local terms energy: -99.366939 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -19.679 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -22.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -298.084146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.084146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.084146 (E_RNA) where: Base-Base interactions energy: -191.159 where: short stacking energy: -97.497 Base-Backbone interact. energy: -0.005 local terms energy: -106.920013 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -28.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -212.710709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.710709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.710709 (E_RNA) where: Base-Base interactions energy: -125.235 where: short stacking energy: -74.216 Base-Backbone interact. energy: -0.330 local terms energy: -87.146040 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -11.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -205.490212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.490212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.490212 (E_RNA) where: Base-Base interactions energy: -120.321 where: short stacking energy: -68.597 Base-Backbone interact. energy: -0.046 local terms energy: -85.123386 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -15.387 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -12.127 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: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -182.546327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.546327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.546327 (E_RNA) where: Base-Base interactions energy: -97.586 where: short stacking energy: -67.453 Base-Backbone interact. energy: -0.496 local terms energy: -84.464813 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -16.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -119.588184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.588184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.588184 (E_RNA) where: Base-Base interactions energy: -50.492 where: short stacking energy: -49.435 Base-Backbone interact. energy: -0.113 local terms energy: -68.983594 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -19.224 flat angles P-C4'-P energy: -8.447 tors. eta vs tors. theta energy: -5.126 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: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -119.923842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.923842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.923842 (E_RNA) where: Base-Base interactions energy: -55.816 where: short stacking energy: -43.775 Base-Backbone interact. energy: -0.503 local terms energy: -63.604558 where: bonds (distance) C4'-P energy: -11.752 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -18.207 flat angles P-C4'-P energy: -9.564 tors. eta vs tors. theta energy: -0.301 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: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -106.237467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.237467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.237467 (E_RNA) where: Base-Base interactions energy: -46.111 where: short stacking energy: -40.687 Base-Backbone interact. energy: 2.005 local terms energy: -62.131147 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -16.313 flat angles C4'-P-C4' energy: -15.732 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: 0.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -326.597730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.597730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.597730 (E_RNA) where: Base-Base interactions energy: -216.493 where: short stacking energy: -101.184 Base-Backbone interact. energy: -0.760 local terms energy: -109.344711 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -21.723 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -32.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -306.049674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.049674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.049674 (E_RNA) where: Base-Base interactions energy: -199.401 where: short stacking energy: -98.160 Base-Backbone interact. energy: -0.982 local terms energy: -105.667498 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -25.999 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: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -300.426458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.426458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.426458 (E_RNA) where: Base-Base interactions energy: -195.652 where: short stacking energy: -92.049 Base-Backbone interact. energy: -0.323 local terms energy: -104.451985 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -22.064 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: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -287.053489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.053489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.053489 (E_RNA) where: Base-Base interactions energy: -188.651 where: short stacking energy: -95.514 Base-Backbone interact. energy: -0.915 local terms energy: -97.488119 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -22.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -205.281196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.281196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.281196 (E_RNA) where: Base-Base interactions energy: -111.537 where: short stacking energy: -64.294 Base-Backbone interact. energy: -0.174 local terms energy: -93.570042 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -17.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -167.075265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.075265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.075265 (E_RNA) where: Base-Base interactions energy: -82.375 where: short stacking energy: -56.696 Base-Backbone interact. energy: -0.489 local terms energy: -84.210916 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -13.330 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: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -176.768553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.768553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.768553 (E_RNA) where: Base-Base interactions energy: -90.728 where: short stacking energy: -62.950 Base-Backbone interact. energy: -0.745 local terms energy: -85.296301 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -14.125 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: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -155.455084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.455084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.455084 (E_RNA) where: Base-Base interactions energy: -73.347 where: short stacking energy: -48.448 Base-Backbone interact. energy: -0.508 local terms energy: -81.600120 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -6.767 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: 2 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -128.788298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.788298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.788298 (E_RNA) where: Base-Base interactions energy: -55.098 where: short stacking energy: -53.898 Base-Backbone interact. energy: 0.452 local terms energy: -74.141680 where: bonds (distance) C4'-P energy: -13.362 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -8.262 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: 10, replica: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -105.489834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.489834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.489834 (E_RNA) where: Base-Base interactions energy: -38.655 where: short stacking energy: -30.554 Base-Backbone interact. energy: -0.104 local terms energy: -66.730501 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -11.237 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -6.282 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: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -335.270520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.270520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.270520 (E_RNA) where: Base-Base interactions energy: -223.067 where: short stacking energy: -102.622 Base-Backbone interact. energy: -0.008 local terms energy: -112.195386 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -31.197 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: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -305.881838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.881838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.881838 (E_RNA) where: Base-Base interactions energy: -196.367 where: short stacking energy: -98.945 Base-Backbone interact. energy: -0.328 local terms energy: -109.186590 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -28.372 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: 8 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -306.958255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.958255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.958255 (E_RNA) where: Base-Base interactions energy: -201.997 where: short stacking energy: -97.330 Base-Backbone interact. energy: -0.011 local terms energy: -104.949956 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -27.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -286.398298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.398298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.398298 (E_RNA) where: Base-Base interactions energy: -187.807 where: short stacking energy: -97.346 Base-Backbone interact. energy: -0.958 local terms energy: -97.632974 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -17.216 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -23.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -202.057800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.057800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.057800 (E_RNA) where: Base-Base interactions energy: -124.178 where: short stacking energy: -66.829 Base-Backbone interact. energy: -0.193 local terms energy: -77.686935 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -19.588 flat angles P-C4'-P energy: -7.352 tors. eta vs tors. theta energy: -9.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -190.192373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.192373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.192373 (E_RNA) where: Base-Base interactions energy: -115.925 where: short stacking energy: -66.160 Base-Backbone interact. energy: 0.980 local terms energy: -75.247471 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -6.788 tors. eta vs tors. theta energy: -16.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -182.614739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.614739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.614739 (E_RNA) where: Base-Base interactions energy: -115.436 where: short stacking energy: -66.186 Base-Backbone interact. energy: -0.530 local terms energy: -66.648639 where: bonds (distance) C4'-P energy: -12.414 bonds (distance) P-C4' energy: -14.921 flat angles C4'-P-C4' energy: -16.608 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -11.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -130.113643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.113643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.113643 (E_RNA) where: Base-Base interactions energy: -56.255 where: short stacking energy: -55.685 Base-Backbone interact. energy: -0.199 local terms energy: -73.659841 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -6.978 tors. eta vs tors. theta energy: -10.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -136.044019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.044019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.044019 (E_RNA) where: Base-Base interactions energy: -70.003 where: short stacking energy: -35.040 Base-Backbone interact. energy: -0.642 local terms energy: -65.399418 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -14.443 flat angles P-C4'-P energy: -5.220 tors. eta vs tors. theta energy: -3.336 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: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -99.318294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.318294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.318294 (E_RNA) where: Base-Base interactions energy: -31.288 where: short stacking energy: -27.374 Base-Backbone interact. energy: 0.860 local terms energy: -68.889623 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -16.247 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: 0.724 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: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -332.436099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.436099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.436099 (E_RNA) where: Base-Base interactions energy: -219.460 where: short stacking energy: -104.331 Base-Backbone interact. energy: -0.450 local terms energy: -112.526137 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -31.558 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: 2, replica: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -311.371955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.371955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.371955 (E_RNA) where: Base-Base interactions energy: -201.049 where: short stacking energy: -90.140 Base-Backbone interact. energy: -0.156 local terms energy: -110.166725 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -25.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -308.269599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.269599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.269599 (E_RNA) where: Base-Base interactions energy: -197.742 where: short stacking energy: -97.014 Base-Backbone interact. energy: -1.524 local terms energy: -109.003530 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -26.064 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: 4, replica: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -291.990470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.990470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.990470 (E_RNA) where: Base-Base interactions energy: -186.020 where: short stacking energy: -99.972 Base-Backbone interact. energy: -0.609 local terms energy: -105.361518 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -12.953 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: 5, replica: 10 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -192.449090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.449090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.449090 (E_RNA) where: Base-Base interactions energy: -115.692 where: short stacking energy: -62.635 Base-Backbone interact. energy: -0.141 local terms energy: -76.615836 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -12.665 flat angles C4'-P-C4' energy: -17.677 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -10.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -204.775043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.775043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.775043 (E_RNA) where: Base-Base interactions energy: -128.017 where: short stacking energy: -68.018 Base-Backbone interact. energy: -1.876 local terms energy: -74.882853 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -16.720 flat angles P-C4'-P energy: -10.696 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: 7, replica: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -194.152910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.152910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.152910 (E_RNA) where: Base-Base interactions energy: -116.876 where: short stacking energy: -64.770 Base-Backbone interact. energy: -1.082 local terms energy: -76.194841 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -11.794 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -10.361 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: 2 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -126.965501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.965501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.965501 (E_RNA) where: Base-Base interactions energy: -49.240 where: short stacking energy: -41.085 Base-Backbone interact. energy: -0.230 local terms energy: -77.495564 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -3.870 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: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -123.540884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.540884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.540884 (E_RNA) where: Base-Base interactions energy: -51.126 where: short stacking energy: -36.629 Base-Backbone interact. energy: -0.200 local terms energy: -72.214674 where: bonds (distance) C4'-P energy: -12.452 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -3.513 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: 10, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -103.511076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.511076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.511076 (E_RNA) where: Base-Base interactions energy: -36.766 where: short stacking energy: -34.166 Base-Backbone interact. energy: -0.126 local terms energy: -66.618954 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -13.607 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -1.303 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: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -337.417738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.417738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.417738 (E_RNA) where: Base-Base interactions energy: -220.468 where: short stacking energy: -111.004 Base-Backbone interact. energy: -0.174 local terms energy: -116.776693 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -20.168 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -33.173 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: 2, replica: 8 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -308.635947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.635947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.635947 (E_RNA) where: Base-Base interactions energy: -202.234 where: short stacking energy: -92.054 Base-Backbone interact. energy: -0.058 local terms energy: -106.344087 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -27.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -308.672789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.672789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.672789 (E_RNA) where: Base-Base interactions energy: -200.852 where: short stacking energy: -101.322 Base-Backbone interact. energy: -0.193 local terms energy: -107.627470 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -29.391 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: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -286.769986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.769986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.769986 (E_RNA) where: Base-Base interactions energy: -183.913 where: short stacking energy: -97.243 Base-Backbone interact. energy: -0.005 local terms energy: -102.852468 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -26.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -215.521210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.521210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.521210 (E_RNA) where: Base-Base interactions energy: -123.622 where: short stacking energy: -76.201 Base-Backbone interact. energy: -0.329 local terms energy: -91.571001 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -18.294 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -17.799 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: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -202.786622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.786622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.786622 (E_RNA) where: Base-Base interactions energy: -116.409 where: short stacking energy: -67.978 Base-Backbone interact. energy: -0.356 local terms energy: -86.021515 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -11.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -181.166917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.166917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.166917 (E_RNA) where: Base-Base interactions energy: -105.165 where: short stacking energy: -65.798 Base-Backbone interact. energy: -0.182 local terms energy: -75.819784 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -17.578 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -11.437 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: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -147.442807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.442807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.442807 (E_RNA) where: Base-Base interactions energy: -74.055 where: short stacking energy: -49.939 Base-Backbone interact. energy: -1.595 local terms energy: -71.792991 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -16.971 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: -6.652 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: 9, replica: 2 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -129.495725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.495725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.495725 (E_RNA) where: Base-Base interactions energy: -52.286 where: short stacking energy: -47.250 Base-Backbone interact. energy: -0.180 local terms energy: -77.029371 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -14.701 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -10.292 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: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -106.407828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.407828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.407828 (E_RNA) where: Base-Base interactions energy: -31.454 where: short stacking energy: -23.203 Base-Backbone interact. energy: 0.666 local terms energy: -75.619500 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -2.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -334.274103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.274103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.274103 (E_RNA) where: Base-Base interactions energy: -223.977 where: short stacking energy: -108.617 Base-Backbone interact. energy: -0.097 local terms energy: -110.200153 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -31.850 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: 2, replica: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -303.042743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.042743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.042743 (E_RNA) where: Base-Base interactions energy: -196.650 where: short stacking energy: -101.407 Base-Backbone interact. energy: -0.653 local terms energy: -105.740205 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -28.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -292.516088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.516088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.516088 (E_RNA) where: Base-Base interactions energy: -193.848 where: short stacking energy: -103.926 Base-Backbone interact. energy: -0.033 local terms energy: -98.635380 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -21.875 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: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -299.260750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.260750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.260750 (E_RNA) where: Base-Base interactions energy: -189.600 where: short stacking energy: -89.446 Base-Backbone interact. energy: -0.256 local terms energy: -109.405388 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -28.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -211.060929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.060929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.060929 (E_RNA) where: Base-Base interactions energy: -118.863 where: short stacking energy: -73.397 Base-Backbone interact. energy: -1.401 local terms energy: -90.797117 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -18.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -204.425932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.425932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.425932 (E_RNA) where: Base-Base interactions energy: -127.337 where: short stacking energy: -67.319 Base-Backbone interact. energy: -0.460 local terms energy: -76.629226 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -15.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -155.696578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.696578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.696578 (E_RNA) where: Base-Base interactions energy: -81.330 where: short stacking energy: -52.717 Base-Backbone interact. energy: -0.211 local terms energy: -74.155122 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -6.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -122.018420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.018420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.018420 (E_RNA) where: Base-Base interactions energy: -53.214 where: short stacking energy: -32.801 Base-Backbone interact. energy: -1.414 local terms energy: -67.390589 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -8.770 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -5.424 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: 9, replica: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -105.918858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.918858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.918858 (E_RNA) where: Base-Base interactions energy: -28.463 where: short stacking energy: -22.898 Base-Backbone interact. energy: 0.928 local terms energy: -78.383724 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: 1.024 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: 10, replica: 2 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -120.255499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.255499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.255499 (E_RNA) where: Base-Base interactions energy: -60.843 where: short stacking energy: -36.581 Base-Backbone interact. energy: -0.280 local terms energy: -59.132785 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -8.811 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -2.083 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: 1, replica: 3 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -334.027272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.027272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.027272 (E_RNA) where: Base-Base interactions energy: -218.553 where: short stacking energy: -106.661 Base-Backbone interact. energy: -0.829 local terms energy: -114.645044 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -33.740 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: 2, replica: 8 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -302.462933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.462933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.462933 (E_RNA) where: Base-Base interactions energy: -188.148 where: short stacking energy: -86.952 Base-Backbone interact. energy: -1.833 local terms energy: -112.481973 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -28.200 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: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -286.489570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.489570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.489570 (E_RNA) where: Base-Base interactions energy: -184.351 where: short stacking energy: -96.243 Base-Backbone interact. energy: 0.243 local terms energy: -102.381488 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -15.403 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: 4, replica: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -301.510328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.510328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.510328 (E_RNA) where: Base-Base interactions energy: -195.073 where: short stacking energy: -100.169 Base-Backbone interact. energy: -0.520 local terms energy: -105.917270 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -28.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -217.368397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.368397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.368397 (E_RNA) where: Base-Base interactions energy: -134.886 where: short stacking energy: -85.095 Base-Backbone interact. energy: -0.307 local terms energy: -82.174908 where: bonds (distance) C4'-P energy: -13.005 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -17.835 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: 6, replica: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -207.437066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.437066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.437066 (E_RNA) where: Base-Base interactions energy: -124.752 where: short stacking energy: -71.038 Base-Backbone interact. energy: -1.082 local terms energy: -81.603506 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -16.770 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -13.735 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: 7, replica: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -123.875733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.875733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.875733 (E_RNA) where: Base-Base interactions energy: -56.195 where: short stacking energy: -51.520 Base-Backbone interact. energy: 1.836 local terms energy: -69.516099 where: bonds (distance) C4'-P energy: -13.193 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -18.837 flat angles P-C4'-P energy: -7.867 tors. eta vs tors. theta energy: -8.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -151.938423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.938423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.938423 (E_RNA) where: Base-Base interactions energy: -83.695 where: short stacking energy: -51.882 Base-Backbone interact. energy: -0.349 local terms energy: -67.894316 where: bonds (distance) C4'-P energy: -13.362 bonds (distance) P-C4' energy: -15.661 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -9.149 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: 1 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -129.458156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.458156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.458156 (E_RNA) where: Base-Base interactions energy: -65.638 where: short stacking energy: -39.300 Base-Backbone interact. energy: -1.450 local terms energy: -62.370476 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -10.825 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -1.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -115.968652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.968652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.968652 (E_RNA) where: Base-Base interactions energy: -49.662 where: short stacking energy: -45.446 Base-Backbone interact. energy: -0.109 local terms energy: -66.198022 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -4.978 tors. eta vs tors. theta energy: -4.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -330.166605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.166605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.166605 (E_RNA) where: Base-Base interactions energy: -212.667 where: short stacking energy: -99.153 Base-Backbone interact. energy: -0.001 local terms energy: -117.499155 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -32.526 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: 2, replica: 8 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -303.756403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.756403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.756403 (E_RNA) where: Base-Base interactions energy: -198.123 where: short stacking energy: -105.218 Base-Backbone interact. energy: -0.041 local terms energy: -105.592542 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -28.492 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: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -296.628059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.628059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.628059 (E_RNA) where: Base-Base interactions energy: -200.417 where: short stacking energy: -94.456 Base-Backbone interact. energy: 3.247 local terms energy: -99.457541 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -14.939 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: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -275.696906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.696906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.696906 (E_RNA) where: Base-Base interactions energy: -180.576 where: short stacking energy: -91.516 Base-Backbone interact. energy: -0.290 local terms energy: -94.830839 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -23.145 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: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -227.687027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.687027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.687027 (E_RNA) where: Base-Base interactions energy: -130.656 where: short stacking energy: -81.782 Base-Backbone interact. energy: -0.143 local terms energy: -96.887794 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -21.578 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: 6, replica: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -201.570672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.570672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.570672 (E_RNA) where: Base-Base interactions energy: -112.096 where: short stacking energy: -64.696 Base-Backbone interact. energy: -0.216 local terms energy: -89.259243 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -7.525 tors. eta vs tors. theta energy: -17.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -138.791623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.791623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.791623 (E_RNA) where: Base-Base interactions energy: -57.491 where: short stacking energy: -46.470 Base-Backbone interact. energy: 0.191 local terms energy: -81.492382 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -19.150 flat angles P-C4'-P energy: -8.299 tors. eta vs tors. theta energy: -11.992 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: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -133.658038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.658038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.658038 (E_RNA) where: Base-Base interactions energy: -66.510 where: short stacking energy: -45.262 Base-Backbone interact. energy: -0.198 local terms energy: -66.949994 where: bonds (distance) C4'-P energy: -11.366 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -15.301 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: 9, replica: 1 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -118.313365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.313365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.313365 (E_RNA) where: Base-Base interactions energy: -54.796 where: short stacking energy: -51.746 Base-Backbone interact. energy: 1.935 local terms energy: -65.451820 where: bonds (distance) C4'-P energy: -12.820 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -7.407 tors. eta vs tors. theta energy: -7.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -114.496552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.496552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.496552 (E_RNA) where: Base-Base interactions energy: -56.464 where: short stacking energy: -39.974 Base-Backbone interact. energy: -0.109 local terms energy: -57.922929 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -10.945 flat angles C4'-P-C4' energy: -15.353 flat angles P-C4'-P energy: -7.621 tors. eta vs tors. theta energy: -3.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -334.221107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.221107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.221107 (E_RNA) where: Base-Base interactions energy: -215.649 where: short stacking energy: -104.225 Base-Backbone interact. energy: -0.072 local terms energy: -118.499814 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -32.396 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: 2, replica: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -305.518603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.518603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.518603 (E_RNA) where: Base-Base interactions energy: -204.474 where: short stacking energy: -97.390 Base-Backbone interact. energy: 2.624 local terms energy: -103.668879 where: bonds (distance) C4'-P energy: -15.086 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -24.074 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: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -315.103473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.103473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.103473 (E_RNA) where: Base-Base interactions energy: -205.697 where: short stacking energy: -109.199 Base-Backbone interact. energy: -0.005 local terms energy: -109.401545 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -13.785 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: 4, replica: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -290.627179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.627179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.627179 (E_RNA) where: Base-Base interactions energy: -188.311 where: short stacking energy: -98.798 Base-Backbone interact. energy: -0.114 local terms energy: -102.202030 where: bonds (distance) C4'-P energy: -12.433 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -25.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -209.164490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.164490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.164490 (E_RNA) where: Base-Base interactions energy: -124.318 where: short stacking energy: -72.235 Base-Backbone interact. energy: 1.242 local terms energy: -86.089156 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -11.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -208.286983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.286983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.286983 (E_RNA) where: Base-Base interactions energy: -121.832 where: short stacking energy: -66.540 Base-Backbone interact. energy: -0.492 local terms energy: -85.963220 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -8.742 tors. eta vs tors. theta energy: -12.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -133.949532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.949532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.949532 (E_RNA) where: Base-Base interactions energy: -56.325 where: short stacking energy: -48.165 Base-Backbone interact. energy: 0.895 local terms energy: -78.519655 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -12.850 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -13.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -179.903132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.903132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.903132 (E_RNA) where: Base-Base interactions energy: -102.056 where: short stacking energy: -55.622 Base-Backbone interact. energy: 1.177 local terms energy: -79.023738 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -8.099 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: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -117.059143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.059143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.059143 (E_RNA) where: Base-Base interactions energy: -40.731 where: short stacking energy: -41.031 Base-Backbone interact. energy: -0.411 local terms energy: -75.916726 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -4.856 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: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -101.060145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.060145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.060145 (E_RNA) where: Base-Base interactions energy: -34.877 where: short stacking energy: -23.657 Base-Backbone interact. energy: -0.098 local terms energy: -66.084874 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: 1.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -327.053955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.053955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.053955 (E_RNA) where: Base-Base interactions energy: -211.956 where: short stacking energy: -95.588 Base-Backbone interact. energy: -0.106 local terms energy: -114.991720 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -29.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -300.132840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.132840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.132840 (E_RNA) where: Base-Base interactions energy: -199.226 where: short stacking energy: -104.644 Base-Backbone interact. energy: -0.079 local terms energy: -100.828616 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -24.739 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: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -317.825559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.825559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.825559 (E_RNA) where: Base-Base interactions energy: -202.919 where: short stacking energy: -102.243 Base-Backbone interact. energy: -0.454 local terms energy: -114.452617 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -34.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -281.233489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.233489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.233489 (E_RNA) where: Base-Base interactions energy: -187.405 where: short stacking energy: -92.794 Base-Backbone interact. energy: -0.139 local terms energy: -93.688831 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -19.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -201.982693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.982693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.982693 (E_RNA) where: Base-Base interactions energy: -116.802 where: short stacking energy: -72.963 Base-Backbone interact. energy: -0.121 local terms energy: -85.060432 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -11.527 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: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -205.479394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.479394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.479394 (E_RNA) where: Base-Base interactions energy: -116.757 where: short stacking energy: -62.581 Base-Backbone interact. energy: -0.240 local terms energy: -88.482540 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -19.842 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -15.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -227.962568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.962568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.962568 (E_RNA) where: Base-Base interactions energy: -138.391 where: short stacking energy: -75.576 Base-Backbone interact. energy: -0.251 local terms energy: -89.321133 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -15.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -118.186773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.186773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.186773 (E_RNA) where: Base-Base interactions energy: -45.576 where: short stacking energy: -43.868 Base-Backbone interact. energy: 2.429 local terms energy: -75.039342 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -10.994 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: 9, replica: 2 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -116.592257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.592257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.592257 (E_RNA) where: Base-Base interactions energy: -45.796 where: short stacking energy: -40.130 Base-Backbone interact. energy: 0.421 local terms energy: -71.217162 where: bonds (distance) C4'-P energy: -12.093 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -3.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -107.240274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.240274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.240274 (E_RNA) where: Base-Base interactions energy: -42.629 where: short stacking energy: -42.629 Base-Backbone interact. energy: -0.199 local terms energy: -64.412216 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -16.959 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -1.937 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: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -332.332859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.332859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.332859 (E_RNA) where: Base-Base interactions energy: -212.430 where: short stacking energy: -104.397 Base-Backbone interact. energy: -0.906 local terms energy: -118.996543 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -34.007 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: 2, replica: 8 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -309.660125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.660125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.660125 (E_RNA) where: Base-Base interactions energy: -204.289 where: short stacking energy: -104.170 Base-Backbone interact. energy: -2.708 local terms energy: -102.662519 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -15.508 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: 3, replica: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -291.058021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.058021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.058021 (E_RNA) where: Base-Base interactions energy: -196.130 where: short stacking energy: -93.486 Base-Backbone interact. energy: -1.468 local terms energy: -93.459602 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -13.816 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -25.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -296.086622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.086622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.086622 (E_RNA) where: Base-Base interactions energy: -195.402 where: short stacking energy: -100.601 Base-Backbone interact. energy: -0.073 local terms energy: -100.610784 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -26.136 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: 5, replica: 7 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -215.418491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.418491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.418491 (E_RNA) where: Base-Base interactions energy: -121.812 where: short stacking energy: -75.922 Base-Backbone interact. energy: -0.735 local terms energy: -92.871266 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -20.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -209.157125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.157125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.157125 (E_RNA) where: Base-Base interactions energy: -122.334 where: short stacking energy: -71.243 Base-Backbone interact. energy: -1.407 local terms energy: -85.416266 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -16.326 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: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -244.190186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.190186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.190186 (E_RNA) where: Base-Base interactions energy: -151.843 where: short stacking energy: -78.599 Base-Backbone interact. energy: -0.861 local terms energy: -91.485859 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -15.144 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -16.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -118.320036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.320036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.320036 (E_RNA) where: Base-Base interactions energy: -51.177 where: short stacking energy: -33.904 Base-Backbone interact. energy: 1.079 local terms energy: -68.221625 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -18.499 flat angles P-C4'-P energy: -7.619 tors. eta vs tors. theta energy: 0.305 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: 9, replica: 2 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -110.599199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.599199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.599199 (E_RNA) where: Base-Base interactions energy: -41.276 where: short stacking energy: -38.290 Base-Backbone interact. energy: -0.663 local terms energy: -68.659733 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -16.832 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: 1.473 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: 10, replica: 1 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -118.784770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.784770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.784770 (E_RNA) where: Base-Base interactions energy: -45.855 where: short stacking energy: -45.855 Base-Backbone interact. energy: -0.175 local terms energy: -72.755244 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -9.613 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: 8 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -306.598165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.598165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.598165 (E_RNA) where: Base-Base interactions energy: -201.842 where: short stacking energy: -100.439 Base-Backbone interact. energy: -0.012 local terms energy: -104.743958 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -29.009 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: 3 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -327.313402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.313402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.313402 (E_RNA) where: Base-Base interactions energy: -218.765 where: short stacking energy: -105.066 Base-Backbone interact. energy: -0.005 local terms energy: -108.542735 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -32.572 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: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -301.530318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.530318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.530318 (E_RNA) where: Base-Base interactions energy: -187.990 where: short stacking energy: -99.895 Base-Backbone interact. energy: -0.834 local terms energy: -112.706399 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -30.880 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: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -292.637623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.637623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.637623 (E_RNA) where: Base-Base interactions energy: -192.130 where: short stacking energy: -99.992 Base-Backbone interact. energy: -0.595 local terms energy: -99.912402 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -27.598 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: 5, replica: 10 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -212.016943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.016943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.016943 (E_RNA) where: Base-Base interactions energy: -125.126 where: short stacking energy: -70.555 Base-Backbone interact. energy: -0.216 local terms energy: -86.675360 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -22.830 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -10.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -198.866802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.866802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.866802 (E_RNA) where: Base-Base interactions energy: -120.704 where: short stacking energy: -63.576 Base-Backbone interact. energy: 0.057 local terms energy: -78.220268 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -9.737 tors. eta vs tors. theta energy: -11.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -225.057626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.057626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.057626 (E_RNA) where: Base-Base interactions energy: -148.993 where: short stacking energy: -74.744 Base-Backbone interact. energy: -1.764 local terms energy: -74.300141 where: bonds (distance) C4'-P energy: -13.905 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: -12.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -120.656784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.656784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.656784 (E_RNA) where: Base-Base interactions energy: -50.411 where: short stacking energy: -50.411 Base-Backbone interact. energy: -0.975 local terms energy: -69.271156 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -14.586 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -5.360 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: 1 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -106.974031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.974031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.974031 (E_RNA) where: Base-Base interactions energy: -40.668 where: short stacking energy: -26.928 Base-Backbone interact. energy: -1.180 local terms energy: -65.125990 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: 1.472 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: 10, replica: 2 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -113.749790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.749790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.749790 (E_RNA) where: Base-Base interactions energy: -40.372 where: short stacking energy: -39.926 Base-Backbone interact. energy: -0.068 local terms energy: -73.309947 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -13.500 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -3.840 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: 8 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -311.273623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.273623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.273623 (E_RNA) where: Base-Base interactions energy: -205.311 where: short stacking energy: -89.431 Base-Backbone interact. energy: -1.344 local terms energy: -104.618498 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -25.982 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: 2, replica: 4 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -303.031426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.031426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.031426 (E_RNA) where: Base-Base interactions energy: -201.847 where: short stacking energy: -102.290 Base-Backbone interact. energy: -0.493 local terms energy: -100.691184 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -17.154 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -25.843 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: 163 Temperature: 1.000000 Total energy: -318.253047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.253047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.253047 (E_RNA) where: Base-Base interactions energy: -214.906 where: short stacking energy: -105.255 Base-Backbone interact. energy: -0.052 local terms energy: -103.294796 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -17.913 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -29.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -298.362199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.362199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.362199 (E_RNA) where: Base-Base interactions energy: -198.630 where: short stacking energy: -97.579 Base-Backbone interact. energy: -0.738 local terms energy: -98.994041 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -20.314 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -29.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -217.153896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.153896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.153896 (E_RNA) where: Base-Base interactions energy: -126.133 where: short stacking energy: -75.639 Base-Backbone interact. energy: -0.197 local terms energy: -90.823640 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -16.944 flat angles P-C4'-P energy: -14.054 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: 6, replica: 9 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -272.839516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.839516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.839516 (E_RNA) where: Base-Base interactions energy: -180.070 where: short stacking energy: -96.180 Base-Backbone interact. energy: -0.970 local terms energy: -91.799939 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -13.785 flat angles C4'-P-C4' energy: -20.353 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -29.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -180.944940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.944940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.944940 (E_RNA) where: Base-Base interactions energy: -101.948 where: short stacking energy: -58.788 Base-Backbone interact. energy: -0.165 local terms energy: -78.832380 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -17.099 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -11.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -126.841194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.841194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.841194 (E_RNA) where: Base-Base interactions energy: -57.012 where: short stacking energy: -39.678 Base-Backbone interact. energy: -0.749 local terms energy: -69.080764 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -1.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -118.233199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.233199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.233199 (E_RNA) where: Base-Base interactions energy: -47.337 where: short stacking energy: -46.215 Base-Backbone interact. energy: -0.253 local terms energy: -70.643265 where: bonds (distance) C4'-P energy: -13.739 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -5.489 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: 2 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -103.921519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.921519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.921519 (E_RNA) where: Base-Base interactions energy: -47.868 where: short stacking energy: -47.868 Base-Backbone interact. energy: 2.473 local terms energy: -58.526549 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -20.715 flat angles P-C4'-P energy: -4.593 tors. eta vs tors. theta energy: 2.182 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: 1, replica: 8 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -310.376283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.376283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.376283 (E_RNA) where: Base-Base interactions energy: -204.673 where: short stacking energy: -105.042 Base-Backbone interact. energy: -0.355 local terms energy: -105.348105 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -29.969 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: 2, replica: 4 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -296.690727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.690727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.690727 (E_RNA) where: Base-Base interactions energy: -191.265 where: short stacking energy: -98.535 Base-Backbone interact. energy: 0.418 local terms energy: -105.843737 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -26.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -297.286679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.286679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.286679 (E_RNA) where: Base-Base interactions energy: -199.213 where: short stacking energy: -99.395 Base-Backbone interact. energy: -0.298 local terms energy: -97.775017 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -19.958 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -27.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -300.286746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.286746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.286746 (E_RNA) where: Base-Base interactions energy: -195.715 where: short stacking energy: -88.815 Base-Backbone interact. energy: -0.260 local terms energy: -104.312369 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -28.173 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: 5, replica: 9 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -262.973947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.973947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.973947 (E_RNA) where: Base-Base interactions energy: -158.288 where: short stacking energy: -82.336 Base-Backbone interact. energy: -2.688 local terms energy: -101.998574 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -21.580 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -23.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -203.125424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.125424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.125424 (E_RNA) where: Base-Base interactions energy: -112.184 where: short stacking energy: -71.412 Base-Backbone interact. energy: -0.225 local terms energy: -90.715928 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -16.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -191.251154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.251154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.251154 (E_RNA) where: Base-Base interactions energy: -112.236 where: short stacking energy: -65.122 Base-Backbone interact. energy: -0.165 local terms energy: -78.849541 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -8.330 tors. eta vs tors. theta energy: -16.295 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: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -158.176027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.176027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.176027 (E_RNA) where: Base-Base interactions energy: -92.800 where: short stacking energy: -44.469 Base-Backbone interact. energy: -1.516 local terms energy: -63.860519 where: bonds (distance) C4'-P energy: -13.901 bonds (distance) P-C4' energy: -15.143 flat angles C4'-P-C4' energy: -19.842 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -3.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -105.100238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.100238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.100238 (E_RNA) where: Base-Base interactions energy: -41.872 where: short stacking energy: -40.974 Base-Backbone interact. energy: -0.407 local terms energy: -62.821599 where: bonds (distance) C4'-P energy: -14.199 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -14.298 flat angles P-C4'-P energy: -5.218 tors. eta vs tors. theta energy: -6.719 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: 10, replica: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -112.408250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.408250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.408250 (E_RNA) where: Base-Base interactions energy: -40.811 where: short stacking energy: -38.607 Base-Backbone interact. energy: -0.275 local terms energy: -71.322193 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -20.951 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -5.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -311.042521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.042521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.042521 (E_RNA) where: Base-Base interactions energy: -203.813 where: short stacking energy: -98.852 Base-Backbone interact. energy: -1.848 local terms energy: -105.381372 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -27.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -304.964147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.964147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.964147 (E_RNA) where: Base-Base interactions energy: -201.168 where: short stacking energy: -100.992 Base-Backbone interact. energy: -0.484 local terms energy: -103.312297 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -29.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -297.837751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.837751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.837751 (E_RNA) where: Base-Base interactions energy: -187.346 where: short stacking energy: -98.940 Base-Backbone interact. energy: -0.299 local terms energy: -110.192403 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -28.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -303.200008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.200008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.200008 (E_RNA) where: Base-Base interactions energy: -191.699 where: short stacking energy: -96.446 Base-Backbone interact. energy: -0.008 local terms energy: -111.493114 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -32.588 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: 5, replica: 9 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -267.304133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.304133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.304133 (E_RNA) where: Base-Base interactions energy: -167.582 where: short stacking energy: -83.304 Base-Backbone interact. energy: -0.670 local terms energy: -99.051997 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -21.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -203.533699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.533699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.533699 (E_RNA) where: Base-Base interactions energy: -124.730 where: short stacking energy: -74.825 Base-Backbone interact. energy: 0.199 local terms energy: -79.002283 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -10.395 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -19.488 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: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -196.840003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.840003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.840003 (E_RNA) where: Base-Base interactions energy: -111.749 where: short stacking energy: -69.220 Base-Backbone interact. energy: -0.220 local terms energy: -84.871103 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -5.584 tors. eta vs tors. theta energy: -15.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -117.260891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.260891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.260891 (E_RNA) where: Base-Base interactions energy: -54.955 where: short stacking energy: -54.837 Base-Backbone interact. energy: 0.700 local terms energy: -63.005934 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: 1.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -116.573504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.573504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.573504 (E_RNA) where: Base-Base interactions energy: -51.062 where: short stacking energy: -51.062 Base-Backbone interact. energy: -0.136 local terms energy: -65.375837 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -15.121 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -6.170 tors. eta vs tors. theta energy: -6.625 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: 165 Temperature: 1.350000 Total energy: -107.248095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.248095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248095 (E_RNA) where: Base-Base interactions energy: -41.999 where: short stacking energy: -41.999 Base-Backbone interact. energy: -0.295 local terms energy: -64.954752 where: bonds (distance) C4'-P energy: -13.380 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -15.818 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: 1.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -304.824991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.824991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.824991 (E_RNA) where: Base-Base interactions energy: -192.769 where: short stacking energy: -101.530 Base-Backbone interact. energy: -0.441 local terms energy: -111.615077 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -21.994 flat angles P-C4'-P energy: -16.072 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: 2, replica: 8 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -304.918140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.918140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.918140 (E_RNA) where: Base-Base interactions energy: -199.125 where: short stacking energy: -96.066 Base-Backbone interact. energy: -0.499 local terms energy: -105.294295 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -26.070 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: 3, replica: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -311.580494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.580494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.580494 (E_RNA) where: Base-Base interactions energy: -208.002 where: short stacking energy: -102.968 Base-Backbone interact. energy: -0.036 local terms energy: -103.542082 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -29.100 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: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -282.179768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.179768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.179768 (E_RNA) where: Base-Base interactions energy: -186.234 where: short stacking energy: -89.209 Base-Backbone interact. energy: -0.203 local terms energy: -95.743449 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -22.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -259.867045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.867045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.867045 (E_RNA) where: Base-Base interactions energy: -163.835 where: short stacking energy: -84.146 Base-Backbone interact. energy: -0.279 local terms energy: -95.752412 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -22.244 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -25.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -215.155516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.155516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.155516 (E_RNA) where: Base-Base interactions energy: -124.786 where: short stacking energy: -77.788 Base-Backbone interact. energy: 0.046 local terms energy: -90.415123 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -20.145 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -14.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -201.949919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.949919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.949919 (E_RNA) where: Base-Base interactions energy: -120.734 where: short stacking energy: -69.563 Base-Backbone interact. energy: -0.118 local terms energy: -81.097894 where: bonds (distance) C4'-P energy: -13.785 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -19.474 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -11.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -121.606606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.606606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.606606 (E_RNA) where: Base-Base interactions energy: -53.677 where: short stacking energy: -42.218 Base-Backbone interact. energy: -0.272 local terms energy: -67.657983 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: 1.466 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: 9, replica: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -114.720076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.720076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.720076 (E_RNA) where: Base-Base interactions energy: -46.498 where: short stacking energy: -44.906 Base-Backbone interact. energy: -0.389 local terms energy: -67.833205 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -11.618 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -8.960 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: 10, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -109.696096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.696096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.696096 (E_RNA) where: Base-Base interactions energy: -38.444 where: short stacking energy: -37.464 Base-Backbone interact. energy: -0.900 local terms energy: -70.352076 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -17.008 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -3.785 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: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -304.114211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.114211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.114211 (E_RNA) where: Base-Base interactions energy: -201.197 where: short stacking energy: -104.854 Base-Backbone interact. energy: -0.588 local terms energy: -102.329104 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -27.093 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: 167 Temperature: 0.950000 Total energy: -316.296129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.296129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.296129 (E_RNA) where: Base-Base interactions energy: -213.516 where: short stacking energy: -100.549 Base-Backbone interact. energy: -0.346 local terms energy: -102.434959 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -26.232 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: 3, replica: 8 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -306.406211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.406211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.406211 (E_RNA) where: Base-Base interactions energy: -201.849 where: short stacking energy: -101.497 Base-Backbone interact. energy: -0.107 local terms energy: -104.449775 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -24.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -284.998777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.998777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.998777 (E_RNA) where: Base-Base interactions energy: -177.266 where: short stacking energy: -88.666 Base-Backbone interact. energy: -0.154 local terms energy: -107.579637 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -23.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -280.896936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.896936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.896936 (E_RNA) where: Base-Base interactions energy: -178.078 where: short stacking energy: -88.696 Base-Backbone interact. energy: -1.804 local terms energy: -101.014616 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -22.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -184.763952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.763952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.763952 (E_RNA) where: Base-Base interactions energy: -117.972 where: short stacking energy: -74.103 Base-Backbone interact. energy: -0.065 local terms energy: -66.727417 where: bonds (distance) C4'-P energy: -15.720 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -12.140 flat angles P-C4'-P energy: -6.444 tors. eta vs tors. theta energy: -13.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -198.176934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.176934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.176934 (E_RNA) where: Base-Base interactions energy: -120.031 where: short stacking energy: -71.249 Base-Backbone interact. energy: 0.216 local terms energy: -78.362214 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -13.919 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -13.437 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: 8, replica: 5 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -133.246967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.246967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.246967 (E_RNA) where: Base-Base interactions energy: -70.661 where: short stacking energy: -36.528 Base-Backbone interact. energy: -0.267 local terms energy: -62.319860 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -15.140 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -1.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -109.020043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.020043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.020043 (E_RNA) where: Base-Base interactions energy: -45.508 where: short stacking energy: -45.508 Base-Backbone interact. energy: -0.734 local terms energy: -62.777977 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -18.149 flat angles P-C4'-P energy: -9.531 tors. eta vs tors. theta energy: -1.878 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: 10, replica: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -101.209468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.209468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.209468 (E_RNA) where: Base-Base interactions energy: -33.562 where: short stacking energy: -33.562 Base-Backbone interact. energy: -1.471 local terms energy: -66.176475 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -14.557 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -3.413 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: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -319.407471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.407471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.407471 (E_RNA) where: Base-Base interactions energy: -216.521 where: short stacking energy: -101.972 Base-Backbone interact. energy: -0.035 local terms energy: -102.851895 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -27.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -306.962159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.962159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.962159 (E_RNA) where: Base-Base interactions energy: -206.380 where: short stacking energy: -96.285 Base-Backbone interact. energy: 1.023 local terms energy: -101.604614 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -22.243 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -24.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -310.419128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.419128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.419128 (E_RNA) where: Base-Base interactions energy: -199.013 where: short stacking energy: -102.571 Base-Backbone interact. energy: -0.909 local terms energy: -110.496984 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -29.148 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: 4, replica: 8 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -283.452781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.452781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.452781 (E_RNA) where: Base-Base interactions energy: -180.606 where: short stacking energy: -91.451 Base-Backbone interact. energy: -0.766 local terms energy: -102.080936 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -18.375 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -26.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -290.755460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.755460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.755460 (E_RNA) where: Base-Base interactions energy: -186.255 where: short stacking energy: -97.525 Base-Backbone interact. energy: -0.053 local terms energy: -104.447966 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -27.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -210.724073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.724073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.724073 (E_RNA) where: Base-Base interactions energy: -132.548 where: short stacking energy: -82.946 Base-Backbone interact. energy: -0.129 local terms energy: -78.046942 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -4.770 tors. eta vs tors. theta energy: -16.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -198.934619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.934619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.934619 (E_RNA) where: Base-Base interactions energy: -109.264 where: short stacking energy: -67.035 Base-Backbone interact. energy: 0.577 local terms energy: -90.247636 where: bonds (distance) C4'-P energy: -12.341 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -17.903 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: 5 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -172.030412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.030412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.030412 (E_RNA) where: Base-Base interactions energy: -96.335 where: short stacking energy: -59.090 Base-Backbone interact. energy: 0.715 local terms energy: -76.410660 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -14.891 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -14.082 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: 9, replica: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -119.738924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.738924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.738924 (E_RNA) where: Base-Base interactions energy: -46.016 where: short stacking energy: -35.271 Base-Backbone interact. energy: -0.068 local terms energy: -73.654804 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -6.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -105.590281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.590281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.590281 (E_RNA) where: Base-Base interactions energy: -47.982 where: short stacking energy: -42.276 Base-Backbone interact. energy: -0.094 local terms energy: -57.513878 where: bonds (distance) C4'-P energy: -14.175 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -14.314 flat angles P-C4'-P energy: -7.501 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: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -318.851091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.851091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.851091 (E_RNA) where: Base-Base interactions energy: -210.081 where: short stacking energy: -98.758 Base-Backbone interact. energy: -0.447 local terms energy: -108.323122 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -32.191 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: 9 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -316.187529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.187529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.187529 (E_RNA) where: Base-Base interactions energy: -202.204 where: short stacking energy: -102.445 Base-Backbone interact. energy: -1.325 local terms energy: -112.659324 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -27.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -305.206531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.206531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.206531 (E_RNA) where: Base-Base interactions energy: -194.069 where: short stacking energy: -97.970 Base-Backbone interact. energy: -0.071 local terms energy: -111.066263 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -29.275 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: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -306.355221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.355221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.355221 (E_RNA) where: Base-Base interactions energy: -198.307 where: short stacking energy: -101.721 Base-Backbone interact. energy: -0.074 local terms energy: -107.974128 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -29.852 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: 5, replica: 8 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -279.788029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.788029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.788029 (E_RNA) where: Base-Base interactions energy: -182.288 where: short stacking energy: -85.982 Base-Backbone interact. energy: -0.508 local terms energy: -96.992402 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -24.733 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: 6, replica: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -200.634499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.634499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.634499 (E_RNA) where: Base-Base interactions energy: -111.962 where: short stacking energy: -66.720 Base-Backbone interact. energy: -0.646 local terms energy: -88.026703 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -14.291 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: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -191.806524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.806524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.806524 (E_RNA) where: Base-Base interactions energy: -106.884 where: short stacking energy: -58.277 Base-Backbone interact. energy: -0.867 local terms energy: -84.055217 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -16.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -157.347097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.347097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.347097 (E_RNA) where: Base-Base interactions energy: -83.736 where: short stacking energy: -42.737 Base-Backbone interact. energy: -0.616 local terms energy: -72.994773 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -2.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -105.043135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.043135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.043135 (E_RNA) where: Base-Base interactions energy: -45.688 where: short stacking energy: -30.896 Base-Backbone interact. energy: -1.400 local terms energy: -57.955407 where: bonds (distance) C4'-P energy: -8.432 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: 1.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -106.962745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.962745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.962745 (E_RNA) where: Base-Base interactions energy: -48.394 where: short stacking energy: -44.035 Base-Backbone interact. energy: -0.107 local terms energy: -58.462365 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -14.310 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: 2.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -319.020617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.020617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.020617 (E_RNA) where: Base-Base interactions energy: -205.818 where: short stacking energy: -104.712 Base-Backbone interact. energy: -1.541 local terms energy: -111.661756 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -21.454 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -29.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -320.290720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.290720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.290720 (E_RNA) where: Base-Base interactions energy: -218.398 where: short stacking energy: -102.491 Base-Backbone interact. energy: -0.153 local terms energy: -101.739581 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -31.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -292.256428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.256428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.256428 (E_RNA) where: Base-Base interactions energy: -190.503 where: short stacking energy: -91.213 Base-Backbone interact. energy: -0.044 local terms energy: -101.709833 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -17.937 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -23.969 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: 4, replica: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -291.806644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.806644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.806644 (E_RNA) where: Base-Base interactions energy: -191.134 where: short stacking energy: -95.399 Base-Backbone interact. energy: -0.101 local terms energy: -100.572076 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -26.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -267.375880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.375880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.375880 (E_RNA) where: Base-Base interactions energy: -169.597 where: short stacking energy: -89.041 Base-Backbone interact. energy: -0.153 local terms energy: -97.626668 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -27.633 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: 6, replica: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -199.394128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.394128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.394128 (E_RNA) where: Base-Base interactions energy: -115.567 where: short stacking energy: -64.728 Base-Backbone interact. energy: -0.137 local terms energy: -83.690279 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -21.818 flat angles P-C4'-P energy: -9.623 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: 7, replica: 7 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -183.844682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.844682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.844682 (E_RNA) where: Base-Base interactions energy: -112.393 where: short stacking energy: -76.626 Base-Backbone interact. energy: -0.193 local terms energy: -71.258873 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -14.449 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -11.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -144.104300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.104300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.104300 (E_RNA) where: Base-Base interactions energy: -76.405 where: short stacking energy: -45.924 Base-Backbone interact. energy: 2.430 local terms energy: -70.129709 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -18.381 flat angles P-C4'-P energy: -9.281 tors. eta vs tors. theta energy: -3.907 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: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -118.128734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.128734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.128734 (E_RNA) where: Base-Base interactions energy: -44.546 where: short stacking energy: -40.699 Base-Backbone interact. energy: 0.061 local terms energy: -73.643393 where: bonds (distance) C4'-P energy: -15.379 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -14.789 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -8.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -112.952571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.952571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.952571 (E_RNA) where: Base-Base interactions energy: -44.429 where: short stacking energy: -44.429 Base-Backbone interact. energy: -0.158 local terms energy: -68.365814 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -13.868 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -2.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -322.639352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.639352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.639352 (E_RNA) where: Base-Base interactions energy: -211.393 where: short stacking energy: -104.721 Base-Backbone interact. energy: -0.022 local terms energy: -111.225038 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -29.812 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: 171 Temperature: 0.950000 Total energy: -320.141052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.141052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.141052 (E_RNA) where: Base-Base interactions energy: -211.497 where: short stacking energy: -103.609 Base-Backbone interact. energy: -1.296 local terms energy: -107.348309 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -28.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -300.216763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.216763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.216763 (E_RNA) where: Base-Base interactions energy: -190.928 where: short stacking energy: -92.302 Base-Backbone interact. energy: -0.268 local terms energy: -109.019810 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -29.596 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: 171 Temperature: 1.050000 Total energy: -279.530635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.530635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.530635 (E_RNA) where: Base-Base interactions energy: -180.373 where: short stacking energy: -101.587 Base-Backbone interact. energy: -0.065 local terms energy: -99.092672 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -27.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -282.056284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.056284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.056284 (E_RNA) where: Base-Base interactions energy: -181.122 where: short stacking energy: -86.011 Base-Backbone interact. energy: -0.315 local terms energy: -100.619370 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -9.367 tors. eta vs tors. theta energy: -27.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -200.649774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.649774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.649774 (E_RNA) where: Base-Base interactions energy: -116.282 where: short stacking energy: -68.782 Base-Backbone interact. energy: -0.248 local terms energy: -84.120411 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -6.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -201.103195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.103195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.103195 (E_RNA) where: Base-Base interactions energy: -117.699 where: short stacking energy: -63.058 Base-Backbone interact. energy: -0.445 local terms energy: -82.958550 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -20.420 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -9.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -145.019963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.019963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.019963 (E_RNA) where: Base-Base interactions energy: -82.180 where: short stacking energy: -41.198 Base-Backbone interact. energy: -0.445 local terms energy: -62.394631 where: bonds (distance) C4'-P energy: -12.268 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -0.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -111.032730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.032730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.032730 (E_RNA) where: Base-Base interactions energy: -45.372 where: short stacking energy: -33.715 Base-Backbone interact. energy: -0.886 local terms energy: -64.774727 where: bonds (distance) C4'-P energy: -13.747 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -18.101 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -1.212 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: 10, replica: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -126.456639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.456639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.456639 (E_RNA) where: Base-Base interactions energy: -48.078 where: short stacking energy: -47.280 Base-Backbone interact. energy: -0.644 local terms energy: -77.734299 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -8.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -315.358819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.358819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.358819 (E_RNA) where: Base-Base interactions energy: -204.711 where: short stacking energy: -102.158 Base-Backbone interact. energy: 0.533 local terms energy: -111.181085 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -25.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -321.091051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.091051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.091051 (E_RNA) where: Base-Base interactions energy: -211.401 where: short stacking energy: -105.393 Base-Backbone interact. energy: -0.438 local terms energy: -109.252423 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -33.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -306.125896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.125896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.125896 (E_RNA) where: Base-Base interactions energy: -199.080 where: short stacking energy: -94.563 Base-Backbone interact. energy: -1.852 local terms energy: -105.193626 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -23.371 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: 8 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -267.182831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.182831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.182831 (E_RNA) where: Base-Base interactions energy: -163.110 where: short stacking energy: -89.084 Base-Backbone interact. energy: -0.004 local terms energy: -104.069267 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -24.561 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: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -286.912710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.912710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.912710 (E_RNA) where: Base-Base interactions energy: -185.188 where: short stacking energy: -92.128 Base-Backbone interact. energy: -0.046 local terms energy: -101.678973 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -30.215 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: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -199.865057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.865057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.865057 (E_RNA) where: Base-Base interactions energy: -122.693 where: short stacking energy: -74.723 Base-Backbone interact. energy: -0.102 local terms energy: -77.070107 where: bonds (distance) C4'-P energy: -16.067 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -16.071 flat angles P-C4'-P energy: -8.635 tors. eta vs tors. theta energy: -16.609 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: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -208.110587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.110587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.110587 (E_RNA) where: Base-Base interactions energy: -121.426 where: short stacking energy: -72.389 Base-Backbone interact. energy: -0.524 local terms energy: -86.160236 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -12.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -125.662377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.662377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.662377 (E_RNA) where: Base-Base interactions energy: -50.619 where: short stacking energy: -50.619 Base-Backbone interact. energy: -0.930 local terms energy: -74.113067 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -8.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -126.058646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.058646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.058646 (E_RNA) where: Base-Base interactions energy: -64.064 where: short stacking energy: -40.870 Base-Backbone interact. energy: -0.395 local terms energy: -61.599770 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -13.771 flat angles P-C4'-P energy: -6.430 tors. eta vs tors. theta energy: -0.802 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: 10, replica: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -105.589415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.589415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.589415 (E_RNA) where: Base-Base interactions energy: -36.312 where: short stacking energy: -34.904 Base-Backbone interact. energy: -0.304 local terms energy: -68.974167 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -4.004 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: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -326.294586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.294586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.294586 (E_RNA) where: Base-Base interactions energy: -210.349 where: short stacking energy: -110.224 Base-Backbone interact. energy: -1.254 local terms energy: -114.691725 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -32.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -314.073808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.073808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.073808 (E_RNA) where: Base-Base interactions energy: -203.182 where: short stacking energy: -104.165 Base-Backbone interact. energy: -0.813 local terms energy: -110.079326 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -26.959 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: 3, replica: 3 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -322.236466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.236466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.236466 (E_RNA) where: Base-Base interactions energy: -215.856 where: short stacking energy: -109.648 Base-Backbone interact. energy: -0.428 local terms energy: -105.951851 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -34.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -298.540564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.540564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.540564 (E_RNA) where: Base-Base interactions energy: -202.753 where: short stacking energy: -95.510 Base-Backbone interact. energy: -0.317 local terms energy: -95.470176 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -25.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -278.739283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.739283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.739283 (E_RNA) where: Base-Base interactions energy: -176.336 where: short stacking energy: -84.486 Base-Backbone interact. energy: -0.811 local terms energy: -101.592911 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -23.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -204.436327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.436327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.436327 (E_RNA) where: Base-Base interactions energy: -115.792 where: short stacking energy: -62.836 Base-Backbone interact. energy: -0.561 local terms energy: -88.082963 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -13.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -203.236475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.236475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.236475 (E_RNA) where: Base-Base interactions energy: -126.035 where: short stacking energy: -70.048 Base-Backbone interact. energy: -0.012 local terms energy: -77.189579 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -14.860 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -12.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -141.990311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.990311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.990311 (E_RNA) where: Base-Base interactions energy: -68.418 where: short stacking energy: -53.036 Base-Backbone interact. energy: -0.061 local terms energy: -73.511342 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -5.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -109.456463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.456463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.456463 (E_RNA) where: Base-Base interactions energy: -39.644 where: short stacking energy: -39.644 Base-Backbone interact. energy: -0.213 local terms energy: -69.599112 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -18.884 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: 3.903 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: 10, replica: 1 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -121.507239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.507239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.507239 (E_RNA) where: Base-Base interactions energy: -52.877 where: short stacking energy: -48.875 Base-Backbone interact. energy: -0.091 local terms energy: -68.539339 where: bonds (distance) C4'-P energy: -12.202 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -15.853 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -7.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -319.829489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.829489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.829489 (E_RNA) where: Base-Base interactions energy: -208.331 where: short stacking energy: -112.138 Base-Backbone interact. energy: -0.772 local terms energy: -110.726557 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -28.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -316.866404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.866404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.866404 (E_RNA) where: Base-Base interactions energy: -223.297 where: short stacking energy: -109.873 Base-Backbone interact. energy: -0.006 local terms energy: -93.563273 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -11.411 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -27.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -312.383394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.383394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.383394 (E_RNA) where: Base-Base interactions energy: -199.884 where: short stacking energy: -97.846 Base-Backbone interact. energy: 1.443 local terms energy: -113.941713 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -33.564 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: 3 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -300.983984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.983984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.983984 (E_RNA) where: Base-Base interactions energy: -207.588 where: short stacking energy: -96.220 Base-Backbone interact. energy: -0.082 local terms energy: -93.314026 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -24.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -267.509079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.509079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.509079 (E_RNA) where: Base-Base interactions energy: -165.386 where: short stacking energy: -93.595 Base-Backbone interact. energy: -1.195 local terms energy: -100.928150 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -25.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -221.257314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.257314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.257314 (E_RNA) where: Base-Base interactions energy: -123.606 where: short stacking energy: -77.315 Base-Backbone interact. energy: 0.089 local terms energy: -97.740568 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -22.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -138.100319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.100319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.100319 (E_RNA) where: Base-Base interactions energy: -70.387 where: short stacking energy: -53.577 Base-Backbone interact. energy: -0.845 local terms energy: -66.867850 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -10.435 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -9.052 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: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -212.991474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.991474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.991474 (E_RNA) where: Base-Base interactions energy: -123.027 where: short stacking energy: -73.993 Base-Backbone interact. energy: -0.766 local terms energy: -89.198579 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -16.190 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: 9, replica: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -120.226147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.226147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.226147 (E_RNA) where: Base-Base interactions energy: -47.793 where: short stacking energy: -45.285 Base-Backbone interact. energy: -0.265 local terms energy: -72.168882 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -19.466 flat angles P-C4'-P energy: -8.988 tors. eta vs tors. theta energy: -3.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -102.895491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.895491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.895491 (E_RNA) where: Base-Base interactions energy: -38.649 where: short stacking energy: -29.945 Base-Backbone interact. energy: -0.618 local terms energy: -63.627819 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -10.239 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -1.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -320.198291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.198291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.198291 (E_RNA) where: Base-Base interactions energy: -207.407 where: short stacking energy: -107.071 Base-Backbone interact. energy: -0.418 local terms energy: -112.373275 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -30.225 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: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -316.376468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.376468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.376468 (E_RNA) where: Base-Base interactions energy: -214.435 where: short stacking energy: -107.420 Base-Backbone interact. energy: -0.021 local terms energy: -101.920524 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -30.631 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: 3, replica: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -317.367721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.367721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.367721 (E_RNA) where: Base-Base interactions energy: -206.108 where: short stacking energy: -108.155 Base-Backbone interact. energy: -0.510 local terms energy: -110.750212 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -29.315 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: 4, replica: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -308.888598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.888598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.888598 (E_RNA) where: Base-Base interactions energy: -203.357 where: short stacking energy: -99.483 Base-Backbone interact. energy: -0.002 local terms energy: -105.529747 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -14.880 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -30.480 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: 175 Temperature: 1.100000 Total energy: -241.708504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.708504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.708504 (E_RNA) where: Base-Base interactions energy: -152.274 where: short stacking energy: -84.407 Base-Backbone interact. energy: 1.281 local terms energy: -90.715057 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -16.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -212.515759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.515759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.515759 (E_RNA) where: Base-Base interactions energy: -126.940 where: short stacking energy: -65.161 Base-Backbone interact. energy: -0.186 local terms energy: -85.390481 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -14.111 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: 7, replica: 5 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -144.938467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.938467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.938467 (E_RNA) where: Base-Base interactions energy: -68.257 where: short stacking energy: -66.864 Base-Backbone interact. energy: -0.149 local terms energy: -76.532826 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -14.264 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -15.977 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: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -175.758506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.758506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.758506 (E_RNA) where: Base-Base interactions energy: -106.648 where: short stacking energy: -50.220 Base-Backbone interact. energy: -0.536 local terms energy: -68.574449 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -5.222 tors. eta vs tors. theta energy: -8.405 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: 1 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -117.374310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.374310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.374310 (E_RNA) where: Base-Base interactions energy: -45.912 where: short stacking energy: -34.662 Base-Backbone interact. energy: -0.328 local terms energy: -71.134556 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -13.033 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -1.610 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: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -111.316218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.316218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.316218 (E_RNA) where: Base-Base interactions energy: -41.756 where: short stacking energy: -38.079 Base-Backbone interact. energy: -0.265 local terms energy: -69.295167 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -3.995 tors. eta vs tors. theta energy: -3.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -317.479000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.479000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.479000 (E_RNA) where: Base-Base interactions energy: -210.221 where: short stacking energy: -109.811 Base-Backbone interact. energy: -0.450 local terms energy: -106.808095 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -33.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -318.616115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.616115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.616115 (E_RNA) where: Base-Base interactions energy: -208.441 where: short stacking energy: -108.075 Base-Backbone interact. energy: -2.053 local terms energy: -108.122008 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -29.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -313.851193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.851193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.851193 (E_RNA) where: Base-Base interactions energy: -210.483 where: short stacking energy: -104.627 Base-Backbone interact. energy: -0.639 local terms energy: -102.729237 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -29.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -299.925225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.925225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.925225 (E_RNA) where: Base-Base interactions energy: -192.174 where: short stacking energy: -108.929 Base-Backbone interact. energy: -0.388 local terms energy: -107.363193 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -29.051 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: 5, replica: 8 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -233.179194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.179194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.179194 (E_RNA) where: Base-Base interactions energy: -139.472 where: short stacking energy: -72.424 Base-Backbone interact. energy: -1.544 local terms energy: -92.163048 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -15.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -206.176849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.176849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.176849 (E_RNA) where: Base-Base interactions energy: -121.069 where: short stacking energy: -78.501 Base-Backbone interact. energy: -0.509 local terms energy: -84.599070 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -16.732 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: -19.573 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: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -180.792939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.792939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.792939 (E_RNA) where: Base-Base interactions energy: -111.344 where: short stacking energy: -58.937 Base-Backbone interact. energy: -0.391 local terms energy: -69.058572 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -16.732 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -8.749 tors. eta vs tors. theta energy: -5.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -135.671422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.671422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.671422 (E_RNA) where: Base-Base interactions energy: -63.678 where: short stacking energy: -57.863 Base-Backbone interact. energy: -0.101 local terms energy: -71.892019 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -14.283 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -6.186 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: 2 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -112.149587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.149587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.149587 (E_RNA) where: Base-Base interactions energy: -45.609 where: short stacking energy: -45.609 Base-Backbone interact. energy: 0.380 local terms energy: -66.919920 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -13.771 flat angles P-C4'-P energy: -9.774 tors. eta vs tors. theta energy: -6.139 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: 10, replica: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -138.378900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.378900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.378900 (E_RNA) where: Base-Base interactions energy: -75.513 where: short stacking energy: -42.917 Base-Backbone interact. energy: -1.763 local terms energy: -61.102810 where: bonds (distance) C4'-P energy: -12.429 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -15.241 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -5.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -324.774116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.774116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.774116 (E_RNA) where: Base-Base interactions energy: -208.364 where: short stacking energy: -109.512 Base-Backbone interact. energy: -0.205 local terms energy: -116.205608 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -35.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -313.627774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.627774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.627774 (E_RNA) where: Base-Base interactions energy: -205.570 where: short stacking energy: -99.722 Base-Backbone interact. energy: -0.481 local terms energy: -107.577326 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -25.862 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: 3, replica: 4 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -320.920815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.920815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.920815 (E_RNA) where: Base-Base interactions energy: -204.059 where: short stacking energy: -111.009 Base-Backbone interact. energy: -0.462 local terms energy: -116.400073 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -30.746 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: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -295.981143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.981143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.981143 (E_RNA) where: Base-Base interactions energy: -198.638 where: short stacking energy: -103.907 Base-Backbone interact. energy: -0.203 local terms energy: -97.139837 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -18.680 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -23.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -230.335781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.335781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.335781 (E_RNA) where: Base-Base interactions energy: -137.330 where: short stacking energy: -70.738 Base-Backbone interact. energy: -0.353 local terms energy: -92.652784 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -14.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -203.090747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.090747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.090747 (E_RNA) where: Base-Base interactions energy: -121.142 where: short stacking energy: -76.405 Base-Backbone interact. energy: -0.100 local terms energy: -81.848983 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -20.627 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -13.761 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: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -189.144237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.144237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.144237 (E_RNA) where: Base-Base interactions energy: -107.192 where: short stacking energy: -64.168 Base-Backbone interact. energy: 0.351 local terms energy: -82.303293 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -10.101 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: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -107.484400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.484400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.484400 (E_RNA) where: Base-Base interactions energy: -37.629 where: short stacking energy: -37.629 Base-Backbone interact. energy: -0.308 local terms energy: -69.547190 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: -7.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -134.943910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.943910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.943910 (E_RNA) where: Base-Base interactions energy: -67.472 where: short stacking energy: -48.001 Base-Backbone interact. energy: -0.225 local terms energy: -67.247291 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -8.482 tors. eta vs tors. theta energy: -6.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -119.195848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.195848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.195848 (E_RNA) where: Base-Base interactions energy: -36.129 where: short stacking energy: -35.657 Base-Backbone interact. energy: -2.430 local terms energy: -80.636951 where: bonds (distance) C4'-P energy: -14.799 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -10.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -317.919412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.919412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.919412 (E_RNA) where: Base-Base interactions energy: -209.799 where: short stacking energy: -101.283 Base-Backbone interact. energy: -0.088 local terms energy: -108.032457 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -14.314 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: 2, replica: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -310.361592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.361592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.361592 (E_RNA) where: Base-Base interactions energy: -200.199 where: short stacking energy: -98.526 Base-Backbone interact. energy: -0.200 local terms energy: -109.963214 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -26.962 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: 4 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -304.289420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.289420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.289420 (E_RNA) where: Base-Base interactions energy: -196.957 where: short stacking energy: -97.465 Base-Backbone interact. energy: -0.670 local terms energy: -106.662121 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -28.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -289.280840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.280840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.280840 (E_RNA) where: Base-Base interactions energy: -191.952 where: short stacking energy: -90.402 Base-Backbone interact. energy: -0.885 local terms energy: -96.443829 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -25.234 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: 5, replica: 7 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -226.397275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.397275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.397275 (E_RNA) where: Base-Base interactions energy: -132.280 where: short stacking energy: -82.091 Base-Backbone interact. energy: -0.026 local terms energy: -94.091500 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -18.102 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: 8 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -200.970776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.970776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.970776 (E_RNA) where: Base-Base interactions energy: -124.036 where: short stacking energy: -69.425 Base-Backbone interact. energy: -1.341 local terms energy: -75.593723 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -13.727 flat angles P-C4'-P energy: -3.494 tors. eta vs tors. theta energy: -19.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -211.131030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.131030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.131030 (E_RNA) where: Base-Base interactions energy: -129.679 where: short stacking energy: -79.406 Base-Backbone interact. energy: -0.326 local terms energy: -81.125772 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -19.223 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: 5 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -123.164085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.164085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.164085 (E_RNA) where: Base-Base interactions energy: -52.352 where: short stacking energy: -41.203 Base-Backbone interact. energy: 1.558 local terms energy: -72.369965 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -8.815 tors. eta vs tors. theta energy: -6.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -122.121783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.121783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.121783 (E_RNA) where: Base-Base interactions energy: -57.170 where: short stacking energy: -57.170 Base-Backbone interact. energy: -0.205 local terms energy: -64.747439 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -10.668 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -5.174 tors. eta vs tors. theta energy: -9.283 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: 10, replica: 1 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -111.224086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.224086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.224086 (E_RNA) where: Base-Base interactions energy: -37.687 where: short stacking energy: -32.470 Base-Backbone interact. energy: -0.106 local terms energy: -73.431251 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -10.516 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: 6 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -325.909489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.909489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.909489 (E_RNA) where: Base-Base interactions energy: -211.652 where: short stacking energy: -111.711 Base-Backbone interact. energy: -0.002 local terms energy: -114.255276 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -18.422 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: 2, replica: 4 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -313.609481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.609481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.609481 (E_RNA) where: Base-Base interactions energy: -204.666 where: short stacking energy: -106.326 Base-Backbone interact. energy: -0.091 local terms energy: -108.852563 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -29.043 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: 3 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -300.706498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.706498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.706498 (E_RNA) where: Base-Base interactions energy: -202.569 where: short stacking energy: -92.810 Base-Backbone interact. energy: -0.422 local terms energy: -97.715467 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -15.701 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -29.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -283.711998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.711998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.711998 (E_RNA) where: Base-Base interactions energy: -180.838 where: short stacking energy: -95.685 Base-Backbone interact. energy: -1.369 local terms energy: -101.504864 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -13.840 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -27.043 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: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -219.684046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.684046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.684046 (E_RNA) where: Base-Base interactions energy: -122.543 where: short stacking energy: -73.784 Base-Backbone interact. energy: -0.076 local terms energy: -97.065318 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -17.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -212.519831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.519831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.519831 (E_RNA) where: Base-Base interactions energy: -127.844 where: short stacking energy: -75.561 Base-Backbone interact. energy: -0.301 local terms energy: -84.374378 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -14.791 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: 7, replica: 8 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -164.238097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.238097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.238097 (E_RNA) where: Base-Base interactions energy: -81.744 where: short stacking energy: -45.054 Base-Backbone interact. energy: -0.296 local terms energy: -82.198786 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -12.034 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: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -121.749045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.749045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.749045 (E_RNA) where: Base-Base interactions energy: -54.232 where: short stacking energy: -51.827 Base-Backbone interact. energy: -0.118 local terms energy: -67.399092 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -15.007 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: -5.796 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: 179 Temperature: 1.300000 Total energy: -118.328279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.328279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.328279 (E_RNA) where: Base-Base interactions energy: -48.422 where: short stacking energy: -48.422 Base-Backbone interact. energy: -0.171 local terms energy: -69.734466 where: bonds (distance) C4'-P energy: -11.109 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -15.880 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -9.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -101.737129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.737129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.737129 (E_RNA) where: Base-Base interactions energy: -34.035 where: short stacking energy: -34.035 Base-Backbone interact. energy: 0.050 local terms energy: -67.752103 where: bonds (distance) C4'-P energy: -13.051 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -5.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -320.503039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.503039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.503039 (E_RNA) where: Base-Base interactions energy: -206.438 where: short stacking energy: -110.414 Base-Backbone interact. energy: -0.004 local terms energy: -114.061212 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -19.733 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -28.239 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: 2, replica: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -310.781102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.781102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.781102 (E_RNA) where: Base-Base interactions energy: -204.565 where: short stacking energy: -101.625 Base-Backbone interact. energy: -0.592 local terms energy: -105.623193 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -28.675 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: 3, replica: 3 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -307.885405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.885405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.885405 (E_RNA) where: Base-Base interactions energy: -199.628 where: short stacking energy: -95.868 Base-Backbone interact. energy: -1.719 local terms energy: -106.538933 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -27.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -277.243818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.243818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.243818 (E_RNA) where: Base-Base interactions energy: -174.495 where: short stacking energy: -86.763 Base-Backbone interact. energy: -0.097 local terms energy: -102.652329 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -21.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -219.056371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.056371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.056371 (E_RNA) where: Base-Base interactions energy: -130.128 where: short stacking energy: -82.098 Base-Backbone interact. energy: -0.241 local terms energy: -88.687286 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -16.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -222.886404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.886404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.886404 (E_RNA) where: Base-Base interactions energy: -137.161 where: short stacking energy: -74.485 Base-Backbone interact. energy: -0.007 local terms energy: -85.718174 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -16.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -165.966756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.966756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.966756 (E_RNA) where: Base-Base interactions energy: -88.185 where: short stacking energy: -54.251 Base-Backbone interact. energy: -1.638 local terms energy: -76.144212 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -5.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -131.362934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.362934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.362934 (E_RNA) where: Base-Base interactions energy: -59.049 where: short stacking energy: -49.874 Base-Backbone interact. energy: 1.728 local terms energy: -74.042014 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -13.428 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -7.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -101.982967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.982967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.982967 (E_RNA) where: Base-Base interactions energy: -42.625 where: short stacking energy: -42.625 Base-Backbone interact. energy: -0.143 local terms energy: -59.214394 where: bonds (distance) C4'-P energy: -12.220 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -15.763 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -5.070 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: 180 Temperature: 1.350000 Total energy: -113.225585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.225585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.225585 (E_RNA) where: Base-Base interactions energy: -48.551 where: short stacking energy: -48.551 Base-Backbone interact. energy: -0.210 local terms energy: -64.464626 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -13.228 flat angles P-C4'-P energy: -2.758 tors. eta vs tors. theta energy: -9.592 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: 1, replica: 4 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -322.474768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.474768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.474768 (E_RNA) where: Base-Base interactions energy: -211.745 where: short stacking energy: -102.690 Base-Backbone interact. energy: -0.507 local terms energy: -110.222830 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -17.326 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: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -322.300691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.300691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.300691 (E_RNA) where: Base-Base interactions energy: -212.048 where: short stacking energy: -112.725 Base-Backbone interact. energy: -0.222 local terms energy: -110.031456 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -32.675 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: 3, replica: 3 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -307.030308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.030308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.030308 (E_RNA) where: Base-Base interactions energy: -203.716 where: short stacking energy: -94.042 Base-Backbone interact. energy: -1.488 local terms energy: -101.826426 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -24.796 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: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -275.675034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.675034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.675034 (E_RNA) where: Base-Base interactions energy: -174.930 where: short stacking energy: -83.085 Base-Backbone interact. energy: 0.812 local terms energy: -101.557499 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -22.234 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -24.954 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: 10 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -231.024638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.024638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.024638 (E_RNA) where: Base-Base interactions energy: -135.370 where: short stacking energy: -84.470 Base-Backbone interact. energy: -1.057 local terms energy: -94.598185 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -19.105 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: 7 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -218.163839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.163839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.163839 (E_RNA) where: Base-Base interactions energy: -134.989 where: short stacking energy: -82.198 Base-Backbone interact. energy: -0.278 local terms energy: -82.896319 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -14.642 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -18.041 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: 181 Temperature: 1.200000 Total energy: -133.880423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.880423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.880423 (E_RNA) where: Base-Base interactions energy: -55.265 where: short stacking energy: -55.265 Base-Backbone interact. energy: 0.133 local terms energy: -78.747708 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -10.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -128.274198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.274198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.274198 (E_RNA) where: Base-Base interactions energy: -57.427 where: short stacking energy: -57.527 Base-Backbone interact. energy: -0.186 local terms energy: -70.660460 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -4.526 tors. eta vs tors. theta energy: -10.564 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: 9, replica: 2 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -116.147077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.147077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.147077 (E_RNA) where: Base-Base interactions energy: -42.337 where: short stacking energy: -42.337 Base-Backbone interact. energy: -0.242 local terms energy: -73.567841 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -17.525 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -7.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -104.972399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.972399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.972399 (E_RNA) where: Base-Base interactions energy: -36.257 where: short stacking energy: -31.492 Base-Backbone interact. energy: -0.165 local terms energy: -68.550392 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -14.880 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -1.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -314.266583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.266583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.266583 (E_RNA) where: Base-Base interactions energy: -201.828 where: short stacking energy: -111.959 Base-Backbone interact. energy: -0.005 local terms energy: -112.433884 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -30.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -309.814279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.814279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.814279 (E_RNA) where: Base-Base interactions energy: -199.485 where: short stacking energy: -101.355 Base-Backbone interact. energy: -0.193 local terms energy: -110.136255 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -24.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -312.143826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.143826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.143826 (E_RNA) where: Base-Base interactions energy: -209.224 where: short stacking energy: -86.872 Base-Backbone interact. energy: -0.164 local terms energy: -102.755767 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -24.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -261.424181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.424181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.424181 (E_RNA) where: Base-Base interactions energy: -170.536 where: short stacking energy: -85.866 Base-Backbone interact. energy: -0.619 local terms energy: -90.268624 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -20.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -196.929721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.929721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.929721 (E_RNA) where: Base-Base interactions energy: -109.347 where: short stacking energy: -65.272 Base-Backbone interact. energy: -0.353 local terms energy: -87.229183 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -9.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -194.763675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.763675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.763675 (E_RNA) where: Base-Base interactions energy: -113.802 where: short stacking energy: -59.872 Base-Backbone interact. energy: 0.195 local terms energy: -81.156484 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -4.451 tors. eta vs tors. theta energy: -10.487 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: 7, replica: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -132.633140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.633140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.633140 (E_RNA) where: Base-Base interactions energy: -57.749 where: short stacking energy: -56.756 Base-Backbone interact. energy: -0.182 local terms energy: -74.702944 where: bonds (distance) C4'-P energy: -12.935 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -16.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -129.070099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.070099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.070099 (E_RNA) where: Base-Base interactions energy: -55.423 where: short stacking energy: -24.902 Base-Backbone interact. energy: -0.465 local terms energy: -73.182025 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -15.548 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -3.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -111.975104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.975104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.975104 (E_RNA) where: Base-Base interactions energy: -45.845 where: short stacking energy: -37.283 Base-Backbone interact. energy: 1.387 local terms energy: -67.517098 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -16.326 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: -4.346 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: 10, replica: 2 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -123.200528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.200528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.200528 (E_RNA) where: Base-Base interactions energy: -52.498 where: short stacking energy: -45.588 Base-Backbone interact. energy: -1.561 local terms energy: -69.141865 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -12.034 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -3.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -321.376713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.376713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.376713 (E_RNA) where: Base-Base interactions energy: -209.632 where: short stacking energy: -111.149 Base-Backbone interact. energy: -0.718 local terms energy: -111.027199 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -30.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -318.906068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.906068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.906068 (E_RNA) where: Base-Base interactions energy: -204.755 where: short stacking energy: -96.661 Base-Backbone interact. energy: -0.007 local terms energy: -114.144264 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -21.912 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -28.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -301.223167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.223167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.223167 (E_RNA) where: Base-Base interactions energy: -193.923 where: short stacking energy: -100.676 Base-Backbone interact. energy: -0.102 local terms energy: -107.197963 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -28.067 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: 4, replica: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -285.179810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.179810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.179810 (E_RNA) where: Base-Base interactions energy: -181.204 where: short stacking energy: -94.971 Base-Backbone interact. energy: -0.383 local terms energy: -103.592431 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -21.624 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: 10 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -217.788252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.788252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.788252 (E_RNA) where: Base-Base interactions energy: -129.470 where: short stacking energy: -80.898 Base-Backbone interact. energy: -0.103 local terms energy: -88.214744 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -14.072 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -20.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -191.883043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.883043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.883043 (E_RNA) where: Base-Base interactions energy: -109.382 where: short stacking energy: -73.489 Base-Backbone interact. energy: 0.472 local terms energy: -82.972850 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: -14.411 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: 1 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -150.489590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.489590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.489590 (E_RNA) where: Base-Base interactions energy: -64.431 where: short stacking energy: -60.265 Base-Backbone interact. energy: -0.102 local terms energy: -85.957303 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -19.728 flat angles P-C4'-P energy: -8.515 tors. eta vs tors. theta energy: -16.402 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: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -146.155750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.155750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.155750 (E_RNA) where: Base-Base interactions energy: -76.224 where: short stacking energy: -45.374 Base-Backbone interact. energy: -1.064 local terms energy: -68.866830 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -11.372 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: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -131.207882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.207882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.207882 (E_RNA) where: Base-Base interactions energy: -53.149 where: short stacking energy: -39.109 Base-Backbone interact. energy: -1.378 local terms energy: -76.680642 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -7.530 tors. eta vs tors. theta energy: -11.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -100.270552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.270552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.270552 (E_RNA) where: Base-Base interactions energy: -42.624 where: short stacking energy: -35.400 Base-Backbone interact. energy: 0.790 local terms energy: -58.435890 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -11.703 flat angles P-C4'-P energy: -12.487 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: 1, replica: 3 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -337.429282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.429282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.429282 (E_RNA) where: Base-Base interactions energy: -220.635 where: short stacking energy: -113.191 Base-Backbone interact. energy: -0.007 local terms energy: -116.787309 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -33.495 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: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -317.798895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.798895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.798895 (E_RNA) where: Base-Base interactions energy: -207.893 where: short stacking energy: -100.855 Base-Backbone interact. energy: -0.102 local terms energy: -109.803980 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -26.520 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: 184 Temperature: 1.000000 Total energy: -279.751102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.751102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.751102 (E_RNA) where: Base-Base interactions energy: -177.563 where: short stacking energy: -82.996 Base-Backbone interact. energy: 0.399 local terms energy: -102.587749 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -15.499 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -25.920 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: 4 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -301.563420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.563420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.563420 (E_RNA) where: Base-Base interactions energy: -189.368 where: short stacking energy: -102.954 Base-Backbone interact. energy: -0.079 local terms energy: -112.116249 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -32.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -232.631795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.631795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.631795 (E_RNA) where: Base-Base interactions energy: -142.812 where: short stacking energy: -76.784 Base-Backbone interact. energy: -0.395 local terms energy: -89.424712 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -20.147 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -19.135 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: 6, replica: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -202.921760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.921760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.921760 (E_RNA) where: Base-Base interactions energy: -125.430 where: short stacking energy: -68.645 Base-Backbone interact. energy: -0.222 local terms energy: -77.269950 where: bonds (distance) C4'-P energy: -10.246 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -11.627 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: 7, replica: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -126.197845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.197845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.197845 (E_RNA) where: Base-Base interactions energy: -54.867 where: short stacking energy: -52.130 Base-Backbone interact. energy: 0.482 local terms energy: -71.812800 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -13.611 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -6.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -118.944678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.944678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.944678 (E_RNA) where: Base-Base interactions energy: -45.988 where: short stacking energy: -45.656 Base-Backbone interact. energy: -0.206 local terms energy: -72.749826 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -19.797 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -1.489 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: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -136.952170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.952170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.952170 (E_RNA) where: Base-Base interactions energy: -53.561 where: short stacking energy: -41.551 Base-Backbone interact. energy: -0.148 local terms energy: -83.243248 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -9.370 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: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -101.858834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.858834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.858834 (E_RNA) where: Base-Base interactions energy: -34.469 where: short stacking energy: -32.516 Base-Backbone interact. energy: -0.262 local terms energy: -67.128645 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -16.701 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: 1.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -328.068474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.068474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.068474 (E_RNA) where: Base-Base interactions energy: -218.178 where: short stacking energy: -100.357 Base-Backbone interact. energy: -0.044 local terms energy: -109.846211 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -30.470 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: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -313.514426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.514426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.514426 (E_RNA) where: Base-Base interactions energy: -207.398 where: short stacking energy: -101.435 Base-Backbone interact. energy: -0.652 local terms energy: -105.465378 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -26.549 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: 3, replica: 9 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -282.056595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.056595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.056595 (E_RNA) where: Base-Base interactions energy: -180.710 where: short stacking energy: -80.946 Base-Backbone interact. energy: -0.572 local terms energy: -100.774200 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -27.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -289.456412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.456412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.456412 (E_RNA) where: Base-Base interactions energy: -190.963 where: short stacking energy: -93.179 Base-Backbone interact. energy: -1.190 local terms energy: -97.303242 where: bonds (distance) C4'-P energy: -12.539 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -27.403 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: 10 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -236.824971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.824971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.824971 (E_RNA) where: Base-Base interactions energy: -154.159 where: short stacking energy: -79.816 Base-Backbone interact. energy: 0.001 local terms energy: -82.666576 where: bonds (distance) C4'-P energy: -12.889 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -20.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -216.655287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.655287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.655287 (E_RNA) where: Base-Base interactions energy: -127.248 where: short stacking energy: -77.212 Base-Backbone interact. energy: -0.375 local terms energy: -89.031863 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -17.008 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -17.854 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: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -138.160733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.160733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.160733 (E_RNA) where: Base-Base interactions energy: -56.719 where: short stacking energy: -55.132 Base-Backbone interact. energy: -0.096 local terms energy: -81.346203 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -8.618 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: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -120.864777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.864777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.864777 (E_RNA) where: Base-Base interactions energy: -54.604 where: short stacking energy: -44.323 Base-Backbone interact. energy: 0.940 local terms energy: -67.200684 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -20.147 flat angles P-C4'-P energy: -9.459 tors. eta vs tors. theta energy: -4.018 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: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -116.395800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.395800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.395800 (E_RNA) where: Base-Base interactions energy: -41.539 where: short stacking energy: -34.255 Base-Backbone interact. energy: -0.289 local terms energy: -74.567392 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -2.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -109.680928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.680928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.680928 (E_RNA) where: Base-Base interactions energy: -38.167 where: short stacking energy: -36.281 Base-Backbone interact. energy: 1.551 local terms energy: -73.064347 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -20.386 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: 1.705 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: 1, replica: 3 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -330.705097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.705097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.705097 (E_RNA) where: Base-Base interactions energy: -210.786 where: short stacking energy: -104.108 Base-Backbone interact. energy: -0.223 local terms energy: -119.696329 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -34.176 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: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -315.443229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.443229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.443229 (E_RNA) where: Base-Base interactions energy: -207.111 where: short stacking energy: -105.182 Base-Backbone interact. energy: -0.027 local terms energy: -108.305147 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -30.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -313.318498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.318498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.318498 (E_RNA) where: Base-Base interactions energy: -207.970 where: short stacking energy: -112.377 Base-Backbone interact. energy: -1.298 local terms energy: -104.049553 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -30.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -276.439790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.439790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.439790 (E_RNA) where: Base-Base interactions energy: -173.843 where: short stacking energy: -86.189 Base-Backbone interact. energy: -0.017 local terms energy: -102.579408 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -20.663 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -25.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -226.889445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.889445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.889445 (E_RNA) where: Base-Base interactions energy: -129.919 where: short stacking energy: -86.100 Base-Backbone interact. energy: -0.110 local terms energy: -96.859800 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -22.590 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: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -234.011363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.011363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.011363 (E_RNA) where: Base-Base interactions energy: -148.570 where: short stacking energy: -72.220 Base-Backbone interact. energy: -0.896 local terms energy: -84.544908 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -19.159 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -11.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -122.629678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.629678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.629678 (E_RNA) where: Base-Base interactions energy: -58.601 where: short stacking energy: -52.531 Base-Backbone interact. energy: -0.317 local terms energy: -63.712409 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -15.063 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -6.926 tors. eta vs tors. theta energy: -3.721 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: 8, replica: 5 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -127.115478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.115478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.115478 (E_RNA) where: Base-Base interactions energy: -52.145 where: short stacking energy: -52.705 Base-Backbone interact. energy: -0.188 local terms energy: -74.782374 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -16.808 flat angles P-C4'-P energy: -11.777 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: 9, replica: 2 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -121.094986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.094986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.094986 (E_RNA) where: Base-Base interactions energy: -49.132 where: short stacking energy: -41.850 Base-Backbone interact. energy: -0.274 local terms energy: -71.689564 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -15.274 flat angles P-C4'-P energy: -12.688 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: 10, replica: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -108.493965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.493965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.493965 (E_RNA) where: Base-Base interactions energy: -37.374 where: short stacking energy: -35.878 Base-Backbone interact. energy: -0.108 local terms energy: -71.012639 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -13.394 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -5.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -335.523899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.523899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.523899 (E_RNA) where: Base-Base interactions energy: -217.984 where: short stacking energy: -111.013 Base-Backbone interact. energy: -0.004 local terms energy: -117.535408 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -32.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -314.686720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.686720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.686720 (E_RNA) where: Base-Base interactions energy: -204.968 where: short stacking energy: -102.913 Base-Backbone interact. energy: -0.312 local terms energy: -109.406680 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -28.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -311.531512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.531512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.531512 (E_RNA) where: Base-Base interactions energy: -198.112 where: short stacking energy: -105.356 Base-Backbone interact. energy: -0.923 local terms energy: -112.496033 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -31.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -281.845201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.845201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.845201 (E_RNA) where: Base-Base interactions energy: -186.027 where: short stacking energy: -107.110 Base-Backbone interact. energy: 2.191 local terms energy: -98.008962 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: -29.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -213.572406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.572406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.572406 (E_RNA) where: Base-Base interactions energy: -133.713 where: short stacking energy: -75.087 Base-Backbone interact. energy: -0.620 local terms energy: -79.239529 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -21.864 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -12.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -233.150603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.150603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.150603 (E_RNA) where: Base-Base interactions energy: -139.975 where: short stacking energy: -74.208 Base-Backbone interact. energy: -1.166 local terms energy: -92.010008 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -16.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -135.187483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.187483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.187483 (E_RNA) where: Base-Base interactions energy: -65.808 where: short stacking energy: -50.743 Base-Backbone interact. energy: -1.650 local terms energy: -67.729030 where: bonds (distance) C4'-P energy: -10.862 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -6.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -145.932888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.932888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.932888 (E_RNA) where: Base-Base interactions energy: -67.712 where: short stacking energy: -46.424 Base-Backbone interact. energy: -0.343 local terms energy: -77.877369 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -19.549 flat angles P-C4'-P energy: -6.518 tors. eta vs tors. theta energy: -10.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -111.189794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.189794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.189794 (E_RNA) where: Base-Base interactions energy: -43.566 where: short stacking energy: -39.156 Base-Backbone interact. energy: 1.777 local terms energy: -69.400240 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -3.098 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: 10, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -106.450334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.450334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.450334 (E_RNA) where: Base-Base interactions energy: -38.773 where: short stacking energy: -38.773 Base-Backbone interact. energy: 0.814 local terms energy: -68.490681 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: 0.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -324.042066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.042066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.042066 (E_RNA) where: Base-Base interactions energy: -216.553 where: short stacking energy: -96.510 Base-Backbone interact. energy: -0.421 local terms energy: -107.067820 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -20.345 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -28.165 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: 2, replica: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -306.630058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.630058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.630058 (E_RNA) where: Base-Base interactions energy: -202.344 where: short stacking energy: -93.883 Base-Backbone interact. energy: -0.014 local terms energy: -104.272239 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -20.096 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -24.401 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: 3, replica: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -306.373466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.373466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.373466 (E_RNA) where: Base-Base interactions energy: -197.529 where: short stacking energy: -98.652 Base-Backbone interact. energy: -0.366 local terms energy: -108.477838 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -27.110 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: 9 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -292.401695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.401695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.401695 (E_RNA) where: Base-Base interactions energy: -180.810 where: short stacking energy: -111.480 Base-Backbone interact. energy: -0.167 local terms energy: -111.425083 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -31.836 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: 5, replica: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -250.998344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.998344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.998344 (E_RNA) where: Base-Base interactions energy: -163.408 where: short stacking energy: -80.833 Base-Backbone interact. energy: -1.244 local terms energy: -86.345437 where: bonds (distance) C4'-P energy: -12.105 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -22.555 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -15.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -203.953973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.953973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.953973 (E_RNA) where: Base-Base interactions energy: -123.483 where: short stacking energy: -70.689 Base-Backbone interact. energy: -0.292 local terms energy: -80.178782 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -16.824 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -11.409 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: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -142.778871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.778871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.778871 (E_RNA) where: Base-Base interactions energy: -65.572 where: short stacking energy: -51.880 Base-Backbone interact. energy: -0.316 local terms energy: -76.890878 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -18.575 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -10.355 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: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -121.117639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.117639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.117639 (E_RNA) where: Base-Base interactions energy: -60.023 where: short stacking energy: -42.602 Base-Backbone interact. energy: 0.709 local terms energy: -61.804265 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -11.226 flat angles P-C4'-P energy: -8.549 tors. eta vs tors. theta energy: -1.997 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: 188 Temperature: 1.300000 Total energy: -111.273111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.273111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.273111 (E_RNA) where: Base-Base interactions energy: -43.977 where: short stacking energy: -36.601 Base-Backbone interact. energy: -0.231 local terms energy: -67.065410 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -2.667 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: 10, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -117.395424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.395424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.395424 (E_RNA) where: Base-Base interactions energy: -43.971 where: short stacking energy: -39.865 Base-Backbone interact. energy: 0.848 local terms energy: -74.272367 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: -9.774 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: 3 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -322.459721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.459721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.459721 (E_RNA) where: Base-Base interactions energy: -213.584 where: short stacking energy: -101.040 Base-Backbone interact. energy: -0.002 local terms energy: -108.873228 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -29.533 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: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -300.138812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.138812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.138812 (E_RNA) where: Base-Base interactions energy: -193.533 where: short stacking energy: -98.667 Base-Backbone interact. energy: -0.206 local terms energy: -106.400164 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -27.754 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: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -313.491782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.491782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.491782 (E_RNA) where: Base-Base interactions energy: -206.308 where: short stacking energy: -108.203 Base-Backbone interact. energy: -0.290 local terms energy: -106.894628 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -28.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -278.991156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.991156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.991156 (E_RNA) where: Base-Base interactions energy: -172.071 where: short stacking energy: -100.617 Base-Backbone interact. energy: -0.269 local terms energy: -106.652043 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -25.741 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: 10 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -257.696762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.696762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.696762 (E_RNA) where: Base-Base interactions energy: -170.913 where: short stacking energy: -69.586 Base-Backbone interact. energy: 0.367 local terms energy: -87.150496 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -17.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -192.672655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.672655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.672655 (E_RNA) where: Base-Base interactions energy: -111.348 where: short stacking energy: -65.300 Base-Backbone interact. energy: 1.289 local terms energy: -82.613000 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -11.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -132.034806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.034806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.034806 (E_RNA) where: Base-Base interactions energy: -48.473 where: short stacking energy: -48.406 Base-Backbone interact. energy: -0.070 local terms energy: -83.491739 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -6.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -119.823156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.823156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.823156 (E_RNA) where: Base-Base interactions energy: -45.629 where: short stacking energy: -43.390 Base-Backbone interact. energy: 0.819 local terms energy: -75.013083 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -9.960 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -6.504 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: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -108.203445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.203445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.203445 (E_RNA) where: Base-Base interactions energy: -36.980 where: short stacking energy: -36.980 Base-Backbone interact. energy: -0.595 local terms energy: -70.628442 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -3.109 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: 10, replica: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -114.210212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.210212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.210212 (E_RNA) where: Base-Base interactions energy: -41.543 where: short stacking energy: -41.543 Base-Backbone interact. energy: -0.577 local terms energy: -72.089743 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -14.324 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -7.442 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: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -328.850435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.850435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.850435 (E_RNA) where: Base-Base interactions energy: -219.726 where: short stacking energy: -110.047 Base-Backbone interact. energy: -0.001 local terms energy: -109.123538 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -33.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -310.163638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.163638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.163638 (E_RNA) where: Base-Base interactions energy: -200.004 where: short stacking energy: -100.709 Base-Backbone interact. energy: -0.005 local terms energy: -110.154648 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -31.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -306.983385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.983385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.983385 (E_RNA) where: Base-Base interactions energy: -197.767 where: short stacking energy: -103.216 Base-Backbone interact. energy: 0.438 local terms energy: -109.654478 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -28.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -275.488871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.488871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.488871 (E_RNA) where: Base-Base interactions energy: -176.095 where: short stacking energy: -92.006 Base-Backbone interact. energy: -0.040 local terms energy: -99.354437 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -24.413 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: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -272.402188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.402188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.402188 (E_RNA) where: Base-Base interactions energy: -192.809 where: short stacking energy: -97.741 Base-Backbone interact. energy: -0.317 local terms energy: -79.276641 where: bonds (distance) C4'-P energy: -12.370 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -8.739 tors. eta vs tors. theta energy: -21.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -214.987948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.987948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.987948 (E_RNA) where: Base-Base interactions energy: -124.980 where: short stacking energy: -78.966 Base-Backbone interact. energy: -0.661 local terms energy: -89.347465 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -18.854 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: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -133.512275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.512275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.512275 (E_RNA) where: Base-Base interactions energy: -58.541 where: short stacking energy: -52.134 Base-Backbone interact. energy: -0.638 local terms energy: -74.332610 where: bonds (distance) C4'-P energy: -12.770 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -12.553 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: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -121.542448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.542448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.542448 (E_RNA) where: Base-Base interactions energy: -50.413 where: short stacking energy: -48.178 Base-Backbone interact. energy: -0.245 local terms energy: -70.884508 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -10.449 flat angles P-C4'-P energy: -8.415 tors. eta vs tors. theta energy: -9.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -116.542120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.542120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.542120 (E_RNA) where: Base-Base interactions energy: -54.517 where: short stacking energy: -52.752 Base-Backbone interact. energy: 0.073 local terms energy: -62.098194 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: -7.321 tors. eta vs tors. theta energy: -7.673 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: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -109.802365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.802365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.802365 (E_RNA) where: Base-Base interactions energy: -44.966 where: short stacking energy: -23.415 Base-Backbone interact. energy: -0.607 local terms energy: -64.229637 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -17.525 flat angles P-C4'-P energy: -9.448 tors. eta vs tors. theta energy: 1.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -333.451571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.451571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.451571 (E_RNA) where: Base-Base interactions energy: -221.590 where: short stacking energy: -106.359 Base-Backbone interact. energy: -0.216 local terms energy: -111.645393 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -33.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -311.807181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.807181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.807181 (E_RNA) where: Base-Base interactions energy: -206.972 where: short stacking energy: -110.810 Base-Backbone interact. energy: -0.332 local terms energy: -104.502995 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -30.377 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: 6 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -298.459188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.459188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.459188 (E_RNA) where: Base-Base interactions energy: -193.956 where: short stacking energy: -96.355 Base-Backbone interact. energy: -0.383 local terms energy: -104.120493 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -31.044 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: 4, replica: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -287.326748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.326748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.326748 (E_RNA) where: Base-Base interactions energy: -185.309 where: short stacking energy: -92.950 Base-Backbone interact. energy: -0.398 local terms energy: -101.619012 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -27.530 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: 5, replica: 9 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -270.748786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.748786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.748786 (E_RNA) where: Base-Base interactions energy: -174.755 where: short stacking energy: -87.310 Base-Backbone interact. energy: 0.007 local terms energy: -96.000721 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -23.574 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: 6, replica: 7 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -228.518556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.518556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.518556 (E_RNA) where: Base-Base interactions energy: -131.217 where: short stacking energy: -86.584 Base-Backbone interact. energy: -0.380 local terms energy: -96.921111 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -22.506 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: 191 Temperature: 1.200000 Total energy: -142.498916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.498916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.498916 (E_RNA) where: Base-Base interactions energy: -54.906 where: short stacking energy: -54.906 Base-Backbone interact. energy: 1.715 local terms energy: -89.307387 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -17.117 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -13.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -132.021862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.021862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.021862 (E_RNA) where: Base-Base interactions energy: -56.116 where: short stacking energy: -56.116 Base-Backbone interact. energy: -0.057 local terms energy: -75.849178 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -12.948 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: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -118.624569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.624569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.624569 (E_RNA) where: Base-Base interactions energy: -47.028 where: short stacking energy: -45.996 Base-Backbone interact. energy: -0.184 local terms energy: -71.411865 where: bonds (distance) C4'-P energy: -13.611 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -8.055 tors. eta vs tors. theta energy: -7.676 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: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -98.322086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.322086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.322086 (E_RNA) where: Base-Base interactions energy: -37.660 where: short stacking energy: -37.240 Base-Backbone interact. energy: -1.004 local terms energy: -59.657783 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -7.485 tors. eta vs tors. theta energy: 1.110 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: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -331.371198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.371198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.371198 (E_RNA) where: Base-Base interactions energy: -214.750 where: short stacking energy: -103.853 Base-Backbone interact. energy: -0.038 local terms energy: -116.583092 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -33.390 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: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -309.190654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.190654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.190654 (E_RNA) where: Base-Base interactions energy: -199.932 where: short stacking energy: -98.271 Base-Backbone interact. energy: 0.696 local terms energy: -109.954563 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -21.987 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: 3, replica: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -311.258046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.258046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.258046 (E_RNA) where: Base-Base interactions energy: -202.942 where: short stacking energy: -101.839 Base-Backbone interact. energy: -0.067 local terms energy: -108.249052 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -29.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -284.697734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.697734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.697734 (E_RNA) where: Base-Base interactions energy: -196.671 where: short stacking energy: -95.777 Base-Backbone interact. energy: -0.403 local terms energy: -87.622912 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -24.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -279.027206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.027206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.027206 (E_RNA) where: Base-Base interactions energy: -170.845 where: short stacking energy: -97.872 Base-Backbone interact. energy: -0.588 local terms energy: -107.594596 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -27.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -201.920309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.920309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.920309 (E_RNA) where: Base-Base interactions energy: -120.535 where: short stacking energy: -77.194 Base-Backbone interact. energy: -0.300 local terms energy: -81.085128 where: bonds (distance) C4'-P energy: -10.543 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -15.619 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: 7, replica: 5 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -130.352872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.352872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.352872 (E_RNA) where: Base-Base interactions energy: -55.497 where: short stacking energy: -52.384 Base-Backbone interact. energy: -0.225 local terms energy: -74.630158 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -15.843 flat angles P-C4'-P energy: -8.756 tors. eta vs tors. theta energy: -8.246 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: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -119.496334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.496334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.496334 (E_RNA) where: Base-Base interactions energy: -38.838 where: short stacking energy: -38.489 Base-Backbone interact. energy: -1.451 local terms energy: -79.207521 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -1.614 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: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -111.906719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.906719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.906719 (E_RNA) where: Base-Base interactions energy: -58.146 where: short stacking energy: -53.253 Base-Backbone interact. energy: -0.248 local terms energy: -53.512792 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -15.010 flat angles P-C4'-P energy: -0.986 tors. eta vs tors. theta energy: -3.648 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: 10, replica: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -99.843968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.843968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.843968 (E_RNA) where: Base-Base interactions energy: -37.652 where: short stacking energy: -36.563 Base-Backbone interact. energy: 0.544 local terms energy: -62.735936 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -11.008 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -0.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -326.565249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.565249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.565249 (E_RNA) where: Base-Base interactions energy: -218.348 where: short stacking energy: -107.316 Base-Backbone interact. energy: -1.407 local terms energy: -106.810204 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -27.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -313.016038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.016038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.016038 (E_RNA) where: Base-Base interactions energy: -208.207 where: short stacking energy: -94.677 Base-Backbone interact. energy: -1.171 local terms energy: -103.637487 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -25.157 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: 3, replica: 4 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -306.704857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.704857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.704857 (E_RNA) where: Base-Base interactions energy: -204.126 where: short stacking energy: -107.480 Base-Backbone interact. energy: -0.620 local terms energy: -101.959228 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -28.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -271.803485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.803485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.803485 (E_RNA) where: Base-Base interactions energy: -174.831 where: short stacking energy: -100.610 Base-Backbone interact. energy: -0.061 local terms energy: -96.911216 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -25.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -276.708058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.708058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.708058 (E_RNA) where: Base-Base interactions energy: -178.285 where: short stacking energy: -91.293 Base-Backbone interact. energy: -1.541 local terms energy: -96.882417 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -18.684 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -23.546 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: 193 Temperature: 1.150000 Total energy: -140.244720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.244720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.244720 (E_RNA) where: Base-Base interactions energy: -60.379 where: short stacking energy: -57.226 Base-Backbone interact. energy: -1.347 local terms energy: -78.518929 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -5.779 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: 7 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -189.924652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.924652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.924652 (E_RNA) where: Base-Base interactions energy: -112.292 where: short stacking energy: -67.116 Base-Backbone interact. energy: 0.492 local terms energy: -78.124194 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -9.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -113.072077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.072077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.072077 (E_RNA) where: Base-Base interactions energy: -47.637 where: short stacking energy: -46.206 Base-Backbone interact. energy: 1.344 local terms energy: -66.779248 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -15.775 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: 0.935 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: 9, replica: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -152.902787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.902787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.902787 (E_RNA) where: Base-Base interactions energy: -71.730 where: short stacking energy: -42.645 Base-Backbone interact. energy: -0.609 local terms energy: -80.563902 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -7.301 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: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -113.851552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.851552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.851552 (E_RNA) where: Base-Base interactions energy: -46.433 where: short stacking energy: -38.401 Base-Backbone interact. energy: -1.758 local terms energy: -65.660732 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -12.655 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -6.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -332.341114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.341114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.341114 (E_RNA) where: Base-Base interactions energy: -219.402 where: short stacking energy: -108.486 Base-Backbone interact. energy: -0.440 local terms energy: -112.499487 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -30.601 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: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -307.030876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.030876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.030876 (E_RNA) where: Base-Base interactions energy: -199.833 where: short stacking energy: -108.479 Base-Backbone interact. energy: -0.234 local terms energy: -106.964205 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -29.781 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: 3, replica: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -305.687632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.687632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.687632 (E_RNA) where: Base-Base interactions energy: -199.002 where: short stacking energy: -101.177 Base-Backbone interact. energy: -0.142 local terms energy: -106.543465 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -28.113 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: 4, replica: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -261.690109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.690109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.690109 (E_RNA) where: Base-Base interactions energy: -173.452 where: short stacking energy: -86.060 Base-Backbone interact. energy: -0.358 local terms energy: -87.880705 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -16.996 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: 5, replica: 10 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -278.426025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.426025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.426025 (E_RNA) where: Base-Base interactions energy: -183.152 where: short stacking energy: -96.765 Base-Backbone interact. energy: -0.774 local terms energy: -94.499830 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -21.034 flat angles P-C4'-P energy: -6.980 tors. eta vs tors. theta energy: -25.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -145.623181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.623181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.623181 (E_RNA) where: Base-Base interactions energy: -58.004 where: short stacking energy: -54.969 Base-Backbone interact. energy: -0.028 local terms energy: -87.591347 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -15.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -224.010307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.010307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.010307 (E_RNA) where: Base-Base interactions energy: -133.352 where: short stacking energy: -86.789 Base-Backbone interact. energy: -0.009 local terms energy: -90.649236 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -24.467 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: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -119.999818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.999818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.999818 (E_RNA) where: Base-Base interactions energy: -49.864 where: short stacking energy: -37.423 Base-Backbone interact. energy: -0.050 local terms energy: -70.085120 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -9.302 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -11.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -150.228937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.228937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.228937 (E_RNA) where: Base-Base interactions energy: -82.035 where: short stacking energy: -51.089 Base-Backbone interact. energy: -0.832 local terms energy: -67.361783 where: bonds (distance) C4'-P energy: -12.656 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -11.568 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -5.977 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: 10, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -110.587691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.587691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.587691 (E_RNA) where: Base-Base interactions energy: -49.266 where: short stacking energy: -33.114 Base-Backbone interact. energy: 5.574 local terms energy: -66.895400 where: bonds (distance) C4'-P energy: -12.634 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -6.906 tors. eta vs tors. theta energy: -6.710 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: 1, replica: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -328.476464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.476464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.476464 (E_RNA) where: Base-Base interactions energy: -222.374 where: short stacking energy: -105.259 Base-Backbone interact. energy: -0.132 local terms energy: -105.970483 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -30.480 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: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -312.245246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.245246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.245246 (E_RNA) where: Base-Base interactions energy: -202.631 where: short stacking energy: -101.014 Base-Backbone interact. energy: -0.025 local terms energy: -109.588880 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -31.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -305.466546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.466546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.466546 (E_RNA) where: Base-Base interactions energy: -193.718 where: short stacking energy: -97.256 Base-Backbone interact. energy: -0.298 local terms energy: -111.450199 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -29.801 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: 195 Temperature: 1.050000 Total energy: -259.654317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.654317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.654317 (E_RNA) where: Base-Base interactions energy: -169.606 where: short stacking energy: -73.290 Base-Backbone interact. energy: -1.322 local terms energy: -88.726765 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -20.125 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -17.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -279.938013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.938013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.938013 (E_RNA) where: Base-Base interactions energy: -176.494 where: short stacking energy: -88.374 Base-Backbone interact. energy: -0.456 local terms energy: -102.987777 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -17.451 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: 6, replica: 7 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -210.991590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.991590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.991590 (E_RNA) where: Base-Base interactions energy: -119.401 where: short stacking energy: -75.890 Base-Backbone interact. energy: 0.043 local terms energy: -91.633873 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -14.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -137.660066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.660066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.660066 (E_RNA) where: Base-Base interactions energy: -61.152 where: short stacking energy: -61.152 Base-Backbone interact. energy: -0.139 local terms energy: -76.369109 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -12.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -118.828097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.828097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.828097 (E_RNA) where: Base-Base interactions energy: -61.419 where: short stacking energy: -58.880 Base-Backbone interact. energy: -0.235 local terms energy: -57.173913 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -13.399 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -1.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -115.015192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.015192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.015192 (E_RNA) where: Base-Base interactions energy: -54.663 where: short stacking energy: -47.710 Base-Backbone interact. energy: 0.238 local terms energy: -60.589804 where: bonds (distance) C4'-P energy: -12.086 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -14.141 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -3.998 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: 10, replica: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -110.710957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.710957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.710957 (E_RNA) where: Base-Base interactions energy: -40.288 where: short stacking energy: -39.024 Base-Backbone interact. energy: -0.212 local terms energy: -70.211135 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -2.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -312.889401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.889401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.889401 (E_RNA) where: Base-Base interactions energy: -200.087 where: short stacking energy: -97.729 Base-Backbone interact. energy: -0.406 local terms energy: -112.396083 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -30.205 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: 196 Temperature: 0.950000 Total energy: -304.624228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.624228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.624228 (E_RNA) where: Base-Base interactions energy: -207.068 where: short stacking energy: -101.885 Base-Backbone interact. energy: -0.115 local terms energy: -97.441761 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -17.076 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -28.768 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: 3, replica: 4 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -304.686193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.686193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.686193 (E_RNA) where: Base-Base interactions energy: -192.114 where: short stacking energy: -90.016 Base-Backbone interact. energy: -1.124 local terms energy: -111.447386 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -26.385 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: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -263.766080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.766080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.766080 (E_RNA) where: Base-Base interactions energy: -179.991 where: short stacking energy: -89.532 Base-Backbone interact. energy: -0.772 local terms energy: -83.003110 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -13.687 flat angles C4'-P-C4' energy: -20.446 flat angles P-C4'-P energy: -9.900 tors. eta vs tors. theta energy: -23.548 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: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -285.580152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.580152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.580152 (E_RNA) where: Base-Base interactions energy: -187.957 where: short stacking energy: -90.122 Base-Backbone interact. energy: -0.414 local terms energy: -97.210129 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -24.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -202.166842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.166842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.166842 (E_RNA) where: Base-Base interactions energy: -117.031 where: short stacking energy: -60.136 Base-Backbone interact. energy: -0.144 local terms energy: -84.991899 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -12.486 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: 7, replica: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -126.997716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.997716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.997716 (E_RNA) where: Base-Base interactions energy: -54.950 where: short stacking energy: -54.950 Base-Backbone interact. energy: -0.077 local terms energy: -71.971046 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -4.097 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: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -118.052841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.052841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.052841 (E_RNA) where: Base-Base interactions energy: -49.754 where: short stacking energy: -40.298 Base-Backbone interact. energy: 1.030 local terms energy: -69.328868 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -20.703 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -3.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -101.078725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.078725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.078725 (E_RNA) where: Base-Base interactions energy: -45.141 where: short stacking energy: -37.212 Base-Backbone interact. energy: 0.926 local terms energy: -56.863903 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -13.059 flat angles C4'-P-C4' energy: -13.731 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -0.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -115.989740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.989740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.989740 (E_RNA) where: Base-Base interactions energy: -54.768 where: short stacking energy: -36.916 Base-Backbone interact. energy: -0.165 local terms energy: -61.056494 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -15.711 flat angles C4'-P-C4' energy: -13.274 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -6.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -317.965726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.965726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.965726 (E_RNA) where: Base-Base interactions energy: -200.753 where: short stacking energy: -100.360 Base-Backbone interact. energy: -1.060 local terms energy: -116.152571 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -30.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -299.063427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.063427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.063427 (E_RNA) where: Base-Base interactions energy: -187.463 where: short stacking energy: -94.011 Base-Backbone interact. energy: -0.412 local terms energy: -111.188128 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -29.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -320.699024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.699024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.699024 (E_RNA) where: Base-Base interactions energy: -204.695 where: short stacking energy: -110.175 Base-Backbone interact. energy: -0.109 local terms energy: -115.894295 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -33.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -304.522147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.522147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.522147 (E_RNA) where: Base-Base interactions energy: -209.064 where: short stacking energy: -95.416 Base-Backbone interact. energy: -0.384 local terms energy: -95.073669 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -25.292 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: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -250.473054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.473054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.473054 (E_RNA) where: Base-Base interactions energy: -158.431 where: short stacking energy: -81.137 Base-Backbone interact. energy: -1.488 local terms energy: -90.554191 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -19.615 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: 6, replica: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -222.479124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.479124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.479124 (E_RNA) where: Base-Base interactions energy: -130.125 where: short stacking energy: -72.727 Base-Backbone interact. energy: -0.104 local terms energy: -92.250362 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -9.424 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: 7, replica: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -153.459729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.459729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.459729 (E_RNA) where: Base-Base interactions energy: -84.349 where: short stacking energy: -48.942 Base-Backbone interact. energy: -0.412 local terms energy: -68.698215 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -3.879 tors. eta vs tors. theta energy: -6.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -139.532643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.532643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.532643 (E_RNA) where: Base-Base interactions energy: -68.514 where: short stacking energy: -51.721 Base-Backbone interact. energy: -0.576 local terms energy: -70.442900 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -8.252 tors. eta vs tors. theta energy: -8.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -127.935930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.935930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.935930 (E_RNA) where: Base-Base interactions energy: -70.424 where: short stacking energy: -49.427 Base-Backbone interact. energy: 0.024 local terms energy: -57.535548 where: bonds (distance) C4'-P energy: -13.553 bonds (distance) P-C4' energy: -15.109 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -5.029 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: 10, replica: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -130.511474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.511474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.511474 (E_RNA) where: Base-Base interactions energy: -61.783 where: short stacking energy: -56.069 Base-Backbone interact. energy: -0.458 local terms energy: -68.269805 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -15.066 flat angles P-C4'-P energy: -2.526 tors. eta vs tors. theta energy: -10.114 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: 1, replica: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -319.564551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.564551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.564551 (E_RNA) where: Base-Base interactions energy: -211.071 where: short stacking energy: -111.466 Base-Backbone interact. energy: -0.928 local terms energy: -107.564994 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -29.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -309.734066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.734066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.734066 (E_RNA) where: Base-Base interactions energy: -199.086 where: short stacking energy: -104.308 Base-Backbone interact. energy: -0.074 local terms energy: -110.574363 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -30.802 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: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -330.255856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.255856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.255856 (E_RNA) where: Base-Base interactions energy: -217.770 where: short stacking energy: -98.842 Base-Backbone interact. energy: -0.139 local terms energy: -112.346679 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -31.524 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: 4, replica: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -300.584736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.584736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.584736 (E_RNA) where: Base-Base interactions energy: -212.327 where: short stacking energy: -95.803 Base-Backbone interact. energy: -0.112 local terms energy: -88.145289 where: bonds (distance) C4'-P energy: -12.056 bonds (distance) P-C4' energy: -11.955 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -24.675 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: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -224.488431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.488431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.488431 (E_RNA) where: Base-Base interactions energy: -136.601 where: short stacking energy: -80.701 Base-Backbone interact. energy: 0.047 local terms energy: -87.934784 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -17.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -284.334355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.334355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.334355 (E_RNA) where: Base-Base interactions energy: -180.958 where: short stacking energy: -92.564 Base-Backbone interact. energy: -0.389 local terms energy: -102.987204 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -15.344 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -25.395 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: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -137.201561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.201561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.201561 (E_RNA) where: Base-Base interactions energy: -59.099 where: short stacking energy: -45.837 Base-Backbone interact. energy: 0.187 local terms energy: -78.289633 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: -2.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -124.470192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.470192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.470192 (E_RNA) where: Base-Base interactions energy: -51.899 where: short stacking energy: -50.651 Base-Backbone interact. energy: 0.191 local terms energy: -72.761808 where: bonds (distance) C4'-P energy: -14.799 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -18.661 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -6.896 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: 9, replica: 2 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -118.553742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.553742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.553742 (E_RNA) where: Base-Base interactions energy: -48.263 where: short stacking energy: -37.616 Base-Backbone interact. energy: -0.258 local terms energy: -70.033207 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -12.256 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -4.414 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: 10, replica: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -100.881958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.881958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.881958 (E_RNA) where: Base-Base interactions energy: -38.230 where: short stacking energy: -20.788 Base-Backbone interact. energy: 0.016 local terms energy: -62.668338 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: 7.355 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: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -323.505200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.505200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.505200 (E_RNA) where: Base-Base interactions energy: -206.584 where: short stacking energy: -108.176 Base-Backbone interact. energy: -0.005 local terms energy: -116.915955 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -31.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -325.955699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.955699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.955699 (E_RNA) where: Base-Base interactions energy: -210.496 where: short stacking energy: -99.418 Base-Backbone interact. energy: -0.004 local terms energy: -115.455534 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -33.782 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: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -297.253649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.253649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.253649 (E_RNA) where: Base-Base interactions energy: -193.315 where: short stacking energy: -97.891 Base-Backbone interact. energy: -0.075 local terms energy: -103.863847 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -28.033 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: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -308.928951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.928951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.928951 (E_RNA) where: Base-Base interactions energy: -212.015 where: short stacking energy: -92.981 Base-Backbone interact. energy: -0.526 local terms energy: -96.388245 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -27.892 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: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -208.066698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.066698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.066698 (E_RNA) where: Base-Base interactions energy: -119.964 where: short stacking energy: -75.101 Base-Backbone interact. energy: -0.050 local terms energy: -88.052507 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -18.737 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -17.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -250.292532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.292532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.292532 (E_RNA) where: Base-Base interactions energy: -171.345 where: short stacking energy: -88.319 Base-Backbone interact. energy: 1.147 local terms energy: -80.093617 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -9.927 tors. eta vs tors. theta energy: -21.129 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: 7, replica: 1 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -111.738696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.738696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.738696 (E_RNA) where: Base-Base interactions energy: -48.096 where: short stacking energy: -42.359 Base-Backbone interact. energy: -0.216 local terms energy: -63.425903 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -11.904 flat angles C4'-P-C4' energy: -15.069 flat angles P-C4'-P energy: -7.805 tors. eta vs tors. theta energy: -7.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -118.028908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.028908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.028908 (E_RNA) where: Base-Base interactions energy: -53.330 where: short stacking energy: -53.330 Base-Backbone interact. energy: -0.306 local terms energy: -64.392802 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -10.383 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -5.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -118.030740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.030740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.030740 (E_RNA) where: Base-Base interactions energy: -42.556 where: short stacking energy: -42.556 Base-Backbone interact. energy: -0.144 local terms energy: -75.330853 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -10.085 tors. eta vs tors. theta energy: -4.298 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: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -104.448629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.448629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.448629 (E_RNA) where: Base-Base interactions energy: -43.823 where: short stacking energy: -38.687 Base-Backbone interact. energy: -0.334 local terms energy: -60.291888 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -4.051 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: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -334.817572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.817572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.817572 (E_RNA) where: Base-Base interactions energy: -224.945 where: short stacking energy: -112.946 Base-Backbone interact. energy: -0.091 local terms energy: -109.781549 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -31.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -310.480277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.480277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.480277 (E_RNA) where: Base-Base interactions energy: -202.287 where: short stacking energy: -104.286 Base-Backbone interact. energy: -0.401 local terms energy: -107.792086 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -29.690 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: 3, replica: 10 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -296.006976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.006976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.006976 (E_RNA) where: Base-Base interactions energy: -194.159 where: short stacking energy: -80.559 Base-Backbone interact. energy: 0.047 local terms energy: -101.894320 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -20.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -290.089923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.089923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.089923 (E_RNA) where: Base-Base interactions energy: -188.519 where: short stacking energy: -91.606 Base-Backbone interact. energy: -0.175 local terms energy: -101.395583 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -25.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -271.765741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.765741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.765741 (E_RNA) where: Base-Base interactions energy: -172.833 where: short stacking energy: -92.157 Base-Backbone interact. energy: -0.150 local terms energy: -98.783268 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -16.729 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -28.698 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: 6, replica: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -214.743164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.743164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.743164 (E_RNA) where: Base-Base interactions energy: -130.334 where: short stacking energy: -79.374 Base-Backbone interact. energy: -0.182 local terms energy: -84.226266 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -18.016 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: 1 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -130.525245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.525245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.525245 (E_RNA) where: Base-Base interactions energy: -57.760 where: short stacking energy: -56.150 Base-Backbone interact. energy: -0.061 local terms energy: -72.703967 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -12.937 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -10.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -126.232671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.232671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.232671 (E_RNA) where: Base-Base interactions energy: -62.015 where: short stacking energy: -47.890 Base-Backbone interact. energy: 0.260 local terms energy: -64.477364 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -2.678 tors. eta vs tors. theta energy: -6.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -113.039038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.039038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.039038 (E_RNA) where: Base-Base interactions energy: -49.602 where: short stacking energy: -41.122 Base-Backbone interact. energy: -0.222 local terms energy: -63.215127 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -13.474 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: 2.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -107.471498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.471498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.471498 (E_RNA) where: Base-Base interactions energy: -36.958 where: short stacking energy: -33.425 Base-Backbone interact. energy: 1.520 local terms energy: -72.033314 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -14.188 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -4.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -334.388669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.388669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.388669 (E_RNA) where: Base-Base interactions energy: -224.841 where: short stacking energy: -112.508 Base-Backbone interact. energy: -0.633 local terms energy: -108.913910 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -32.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -310.348084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.348084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.348084 (E_RNA) where: Base-Base interactions energy: -193.517 where: short stacking energy: -96.883 Base-Backbone interact. energy: -0.366 local terms energy: -116.465312 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -19.848 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -31.702 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: 10 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -313.342935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.342935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.342935 (E_RNA) where: Base-Base interactions energy: -206.433 where: short stacking energy: -94.302 Base-Backbone interact. energy: -0.168 local terms energy: -106.742025 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -20.715 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -28.464 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: 9 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -277.090774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.090774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.090774 (E_RNA) where: Base-Base interactions energy: -177.301 where: short stacking energy: -94.769 Base-Backbone interact. energy: -0.954 local terms energy: -98.835867 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -19.958 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -25.402 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: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -291.657388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.657388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.657388 (E_RNA) where: Base-Base interactions energy: -189.212 where: short stacking energy: -84.524 Base-Backbone interact. energy: -1.543 local terms energy: -100.903032 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -17.980 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -26.418 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: 6, replica: 7 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -188.636922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.636922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.636922 (E_RNA) where: Base-Base interactions energy: -108.004 where: short stacking energy: -56.094 Base-Backbone interact. energy: -0.344 local terms energy: -80.288932 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -8.836 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: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -166.157219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.157219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.157219 (E_RNA) where: Base-Base interactions energy: -92.860 where: short stacking energy: -44.293 Base-Backbone interact. energy: -1.178 local terms energy: -72.119546 where: bonds (distance) C4'-P energy: -14.799 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -5.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -133.269477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.269477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.269477 (E_RNA) where: Base-Base interactions energy: -54.658 where: short stacking energy: -54.631 Base-Backbone interact. energy: -0.165 local terms energy: -78.446028 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -9.992 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: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -117.602477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.602477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.602477 (E_RNA) where: Base-Base interactions energy: -46.086 where: short stacking energy: -43.405 Base-Backbone interact. energy: -0.054 local terms energy: -71.462107 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -13.943 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -2.966 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: 10, replica: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -105.207563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.207563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.207563 (E_RNA) where: Base-Base interactions energy: -41.850 where: short stacking energy: -41.850 Base-Backbone interact. energy: 0.982 local terms energy: -64.340087 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -7.252 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -5.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -325.561077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.561077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.561077 (E_RNA) where: Base-Base interactions energy: -212.650 where: short stacking energy: -107.354 Base-Backbone interact. energy: -0.093 local terms energy: -112.817150 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -29.056 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: 2, replica: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -327.039788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.039788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.039788 (E_RNA) where: Base-Base interactions energy: -213.628 where: short stacking energy: -109.506 Base-Backbone interact. energy: -0.365 local terms energy: -113.046541 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -33.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -292.400361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.400361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.400361 (E_RNA) where: Base-Base interactions energy: -184.898 where: short stacking energy: -97.864 Base-Backbone interact. energy: -0.376 local terms energy: -107.126286 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -29.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -297.158268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.158268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.158268 (E_RNA) where: Base-Base interactions energy: -198.570 where: short stacking energy: -94.796 Base-Backbone interact. energy: 1.112 local terms energy: -99.700202 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -23.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -271.825301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.825301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.825301 (E_RNA) where: Base-Base interactions energy: -183.375 where: short stacking energy: -94.152 Base-Backbone interact. energy: 0.883 local terms energy: -89.332920 where: bonds (distance) C4'-P energy: -10.266 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -25.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -183.111002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.111002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.111002 (E_RNA) where: Base-Base interactions energy: -96.916 where: short stacking energy: -55.612 Base-Backbone interact. energy: -0.202 local terms energy: -85.992474 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -15.825 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -11.061 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: 7, replica: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -127.640126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.640126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.640126 (E_RNA) where: Base-Base interactions energy: -57.508 where: short stacking energy: -51.571 Base-Backbone interact. energy: -0.114 local terms energy: -70.017399 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -10.538 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -11.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -130.109870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.109870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.109870 (E_RNA) where: Base-Base interactions energy: -59.551 where: short stacking energy: -39.727 Base-Backbone interact. energy: -0.455 local terms energy: -70.104472 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -10.792 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -3.612 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: 9, replica: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -110.753087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.753087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.753087 (E_RNA) where: Base-Base interactions energy: -42.615 where: short stacking energy: -42.005 Base-Backbone interact. energy: 1.671 local terms energy: -69.808976 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -6.188 tors. eta vs tors. theta energy: -7.169 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: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -111.975497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.975497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.975497 (E_RNA) where: Base-Base interactions energy: -61.690 where: short stacking energy: -61.690 Base-Backbone interact. energy: 1.535 local terms energy: -51.820590 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -8.907 flat angles C4'-P-C4' energy: -13.814 flat angles P-C4'-P energy: -4.693 tors. eta vs tors. theta energy: -6.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -330.707797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.707797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.707797 (E_RNA) where: Base-Base interactions energy: -218.370 where: short stacking energy: -108.989 Base-Backbone interact. energy: -0.264 local terms energy: -112.074000 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -15.665 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: 2, replica: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -329.880292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.880292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.880292 (E_RNA) where: Base-Base interactions energy: -211.187 where: short stacking energy: -99.375 Base-Backbone interact. energy: -0.060 local terms energy: -118.633054 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -33.808 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: 3, replica: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -284.803039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.803039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.803039 (E_RNA) where: Base-Base interactions energy: -179.396 where: short stacking energy: -94.812 Base-Backbone interact. energy: -0.264 local terms energy: -105.142976 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -17.823 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -28.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -288.631308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.631308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.631308 (E_RNA) where: Base-Base interactions energy: -187.435 where: short stacking energy: -93.992 Base-Backbone interact. energy: -0.690 local terms energy: -100.506472 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -18.754 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -20.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -279.478575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.478575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.478575 (E_RNA) where: Base-Base interactions energy: -184.774 where: short stacking energy: -76.143 Base-Backbone interact. energy: -0.896 local terms energy: -93.808553 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -18.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -203.759394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.759394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.759394 (E_RNA) where: Base-Base interactions energy: -115.001 where: short stacking energy: -71.815 Base-Backbone interact. energy: -0.077 local terms energy: -88.681730 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -14.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -140.489742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.489742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.489742 (E_RNA) where: Base-Base interactions energy: -66.642 where: short stacking energy: -55.008 Base-Backbone interact. energy: -0.143 local terms energy: -73.704191 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -11.382 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -9.705 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: 203 Temperature: 1.250000 Total energy: -119.894574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.894574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.894574 (E_RNA) where: Base-Base interactions energy: -48.480 where: short stacking energy: -47.738 Base-Backbone interact. energy: -0.247 local terms energy: -71.167532 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -12.107 flat angles C4'-P-C4' energy: -19.163 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -11.292 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: 9, replica: 1 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -114.355236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.355236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.355236 (E_RNA) where: Base-Base interactions energy: -43.252 where: short stacking energy: -38.391 Base-Backbone interact. energy: -0.270 local terms energy: -70.832942 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -16.014 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -5.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -99.907064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.907064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.907064 (E_RNA) where: Base-Base interactions energy: -36.900 where: short stacking energy: -30.781 Base-Backbone interact. energy: -0.165 local terms energy: -62.842193 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -14.863 flat angles P-C4'-P energy: -6.787 tors. eta vs tors. theta energy: -3.585 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: 1, replica: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -321.338996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.338996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.338996 (E_RNA) where: Base-Base interactions energy: -211.573 where: short stacking energy: -89.364 Base-Backbone interact. energy: -0.175 local terms energy: -109.590865 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -18.604 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -29.986 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: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -309.623893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.623893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.623893 (E_RNA) where: Base-Base interactions energy: -204.867 where: short stacking energy: -109.101 Base-Backbone interact. energy: -0.032 local terms energy: -104.724687 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -28.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -277.561069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.561069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.561069 (E_RNA) where: Base-Base interactions energy: -174.962 where: short stacking energy: -90.731 Base-Backbone interact. energy: -0.865 local terms energy: -101.733510 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -21.317 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -23.738 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: 4, replica: 9 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -281.337725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.337725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.337725 (E_RNA) where: Base-Base interactions energy: -178.016 where: short stacking energy: -92.938 Base-Backbone interact. energy: -0.154 local terms energy: -103.167831 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -29.709 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: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -281.862718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.862718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.862718 (E_RNA) where: Base-Base interactions energy: -186.755 where: short stacking energy: -85.217 Base-Backbone interact. energy: 1.140 local terms energy: -96.247605 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -25.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -193.150951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.150951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.150951 (E_RNA) where: Base-Base interactions energy: -105.915 where: short stacking energy: -56.066 Base-Backbone interact. energy: -0.382 local terms energy: -86.853439 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -9.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -134.364038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.364038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.364038 (E_RNA) where: Base-Base interactions energy: -59.403 where: short stacking energy: -60.403 Base-Backbone interact. energy: -0.117 local terms energy: -74.843963 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -12.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -128.403629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.403629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.403629 (E_RNA) where: Base-Base interactions energy: -51.782 where: short stacking energy: -44.179 Base-Backbone interact. energy: -0.255 local terms energy: -76.366760 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -17.441 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -7.644 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: 9, replica: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -105.983026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.983026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.983026 (E_RNA) where: Base-Base interactions energy: -40.829 where: short stacking energy: -40.829 Base-Backbone interact. energy: 1.021 local terms energy: -66.174716 where: bonds (distance) C4'-P energy: -11.711 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -7.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -111.388272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.388272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.388272 (E_RNA) where: Base-Base interactions energy: -45.954 where: short stacking energy: -45.954 Base-Backbone interact. energy: 0.301 local terms energy: -65.734957 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -8.670 tors. eta vs tors. theta energy: -3.326 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: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -328.235503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.235503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.235503 (E_RNA) where: Base-Base interactions energy: -214.733 where: short stacking energy: -100.253 Base-Backbone interact. energy: -0.070 local terms energy: -113.431711 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -27.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -319.365447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.365447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.365447 (E_RNA) where: Base-Base interactions energy: -210.116 where: short stacking energy: -106.478 Base-Backbone interact. energy: -0.014 local terms energy: -109.235607 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -26.967 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: 4 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -278.179477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.179477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.179477 (E_RNA) where: Base-Base interactions energy: -170.740 where: short stacking energy: -95.300 Base-Backbone interact. energy: -0.325 local terms energy: -107.114160 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -28.329 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: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -281.470285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.470285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.470285 (E_RNA) where: Base-Base interactions energy: -182.266 where: short stacking energy: -88.139 Base-Backbone interact. energy: -0.495 local terms energy: -98.709367 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -19.967 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: 5, replica: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -268.297669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.297669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.297669 (E_RNA) where: Base-Base interactions energy: -163.745 where: short stacking energy: -88.310 Base-Backbone interact. energy: -0.777 local terms energy: -103.776253 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -28.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -208.014294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.014294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.014294 (E_RNA) where: Base-Base interactions energy: -118.445 where: short stacking energy: -69.574 Base-Backbone interact. energy: -0.108 local terms energy: -89.461252 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -19.108 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -19.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -124.352379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.352379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.352379 (E_RNA) where: Base-Base interactions energy: -57.399 where: short stacking energy: -50.837 Base-Backbone interact. energy: -0.271 local terms energy: -66.682757 where: bonds (distance) C4'-P energy: -13.781 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -5.355 tors. eta vs tors. theta energy: -8.215 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: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -129.332813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.332813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.332813 (E_RNA) where: Base-Base interactions energy: -58.674 where: short stacking energy: -54.028 Base-Backbone interact. energy: -0.508 local terms energy: -70.150612 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -16.115 flat angles C4'-P-C4' energy: -14.650 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -6.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -109.898091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.898091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.898091 (E_RNA) where: Base-Base interactions energy: -50.026 where: short stacking energy: -42.051 Base-Backbone interact. energy: -1.892 local terms energy: -57.980725 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -11.772 flat angles P-C4'-P energy: -7.569 tors. eta vs tors. theta energy: 0.856 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: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -118.092695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.092695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.092695 (E_RNA) where: Base-Base interactions energy: -57.302 where: short stacking energy: -49.432 Base-Backbone interact. energy: -0.163 local terms energy: -60.627905 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -5.000 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -331.559733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.559733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.559733 (E_RNA) where: Base-Base interactions energy: -217.010 where: short stacking energy: -100.725 Base-Backbone interact. energy: -0.283 local terms energy: -114.266609 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -29.529 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: 2, replica: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -319.637097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.637097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.637097 (E_RNA) where: Base-Base interactions energy: -209.461 where: short stacking energy: -102.270 Base-Backbone interact. energy: -0.651 local terms energy: -109.524952 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -30.831 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: 10 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -310.159726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.159726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.159726 (E_RNA) where: Base-Base interactions energy: -198.033 where: short stacking energy: -99.724 Base-Backbone interact. energy: -0.754 local terms energy: -111.373499 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -27.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -281.497795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.497795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.497795 (E_RNA) where: Base-Base interactions energy: -178.888 where: short stacking energy: -90.688 Base-Backbone interact. energy: -0.176 local terms energy: -102.433344 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -9.430 tors. eta vs tors. theta energy: -27.588 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: 5, replica: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -280.738844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.738844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.738844 (E_RNA) where: Base-Base interactions energy: -184.111 where: short stacking energy: -86.898 Base-Backbone interact. energy: -0.079 local terms energy: -96.548091 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -24.476 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: 7 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -194.797522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.797522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.797522 (E_RNA) where: Base-Base interactions energy: -113.763 where: short stacking energy: -65.758 Base-Backbone interact. energy: -0.480 local terms energy: -80.554468 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: -16.009 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: 7, replica: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -136.475464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.475464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.475464 (E_RNA) where: Base-Base interactions energy: -62.908 where: short stacking energy: -53.283 Base-Backbone interact. energy: 2.567 local terms energy: -76.134524 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -3.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -130.520723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.520723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.520723 (E_RNA) where: Base-Base interactions energy: -51.988 where: short stacking energy: -51.784 Base-Backbone interact. energy: -0.142 local terms energy: -78.390895 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -5.332 tors. eta vs tors. theta energy: -7.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -119.880804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.880804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.880804 (E_RNA) where: Base-Base interactions energy: -49.462 where: short stacking energy: -43.631 Base-Backbone interact. energy: 0.153 local terms energy: -70.571572 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -13.447 flat angles P-C4'-P energy: -9.490 tors. eta vs tors. theta energy: -5.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -102.813595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.813595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.813595 (E_RNA) where: Base-Base interactions energy: -30.235 where: short stacking energy: -30.235 Base-Backbone interact. energy: -0.353 local terms energy: -72.226089 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -15.653 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -0.562 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: 6 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -311.448824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.448824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.448824 (E_RNA) where: Base-Base interactions energy: -204.749 where: short stacking energy: -94.582 Base-Backbone interact. energy: -0.175 local terms energy: -106.524612 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -22.890 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: 10 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -314.656259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.656259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.656259 (E_RNA) where: Base-Base interactions energy: -210.953 where: short stacking energy: -105.345 Base-Backbone interact. energy: -0.520 local terms energy: -103.183190 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -25.756 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: 3, replica: 3 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -307.068399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.068399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.068399 (E_RNA) where: Base-Base interactions energy: -209.202 where: short stacking energy: -94.942 Base-Backbone interact. energy: -0.803 local terms energy: -97.063279 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -18.376 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -22.861 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: 4, replica: 9 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -288.813789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.813789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.813789 (E_RNA) where: Base-Base interactions energy: -181.217 where: short stacking energy: -103.498 Base-Backbone interact. energy: -1.039 local terms energy: -106.558282 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -29.346 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: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -252.744088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.744088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.744088 (E_RNA) where: Base-Base interactions energy: -162.742 where: short stacking energy: -86.445 Base-Backbone interact. energy: -0.177 local terms energy: -89.825532 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -22.806 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: 7 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -219.325593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.325593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.325593 (E_RNA) where: Base-Base interactions energy: -125.385 where: short stacking energy: -73.546 Base-Backbone interact. energy: -0.103 local terms energy: -93.837322 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -17.596 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: 7, replica: 5 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -125.598877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.598877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.598877 (E_RNA) where: Base-Base interactions energy: -54.719 where: short stacking energy: -46.354 Base-Backbone interact. energy: -0.138 local terms energy: -70.741591 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -10.097 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -8.438 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: 8, replica: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -115.327603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.327603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.327603 (E_RNA) where: Base-Base interactions energy: -47.713 where: short stacking energy: -46.832 Base-Backbone interact. energy: -0.276 local terms energy: -67.338760 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -18.153 flat angles P-C4'-P energy: -14.547 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: 9, replica: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -127.754900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.754900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.754900 (E_RNA) where: Base-Base interactions energy: -51.047 where: short stacking energy: -51.147 Base-Backbone interact. energy: -0.149 local terms energy: -76.558973 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -17.008 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -12.837 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: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -106.761249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.761249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.761249 (E_RNA) where: Base-Base interactions energy: -37.675 where: short stacking energy: -32.373 Base-Backbone interact. energy: 0.956 local terms energy: -70.041652 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -7.912 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -3.715 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: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -309.904092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.904092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.904092 (E_RNA) where: Base-Base interactions energy: -205.604 where: short stacking energy: -95.412 Base-Backbone interact. energy: -0.692 local terms energy: -103.608374 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -23.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -316.391134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.391134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.391134 (E_RNA) where: Base-Base interactions energy: -200.409 where: short stacking energy: -106.972 Base-Backbone interact. energy: -0.286 local terms energy: -115.696438 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -17.392 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: 3, replica: 3 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -311.547246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.547246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.547246 (E_RNA) where: Base-Base interactions energy: -208.655 where: short stacking energy: -105.887 Base-Backbone interact. energy: -0.375 local terms energy: -102.517976 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -17.810 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -28.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -261.643580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.643580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.643580 (E_RNA) where: Base-Base interactions energy: -162.666 where: short stacking energy: -93.383 Base-Backbone interact. energy: -0.191 local terms energy: -98.786188 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -7.480 tors. eta vs tors. theta energy: -26.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -217.843208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.843208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.843208 (E_RNA) where: Base-Base interactions energy: -126.698 where: short stacking energy: -71.869 Base-Backbone interact. energy: -0.397 local terms energy: -90.748593 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -9.658 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: 208 Temperature: 1.150000 Total energy: -211.802663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.802663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.802663 (E_RNA) where: Base-Base interactions energy: -124.242 where: short stacking energy: -82.461 Base-Backbone interact. energy: -0.184 local terms energy: -87.376509 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -14.140 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: 7, replica: 5 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -127.953061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.953061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.953061 (E_RNA) where: Base-Base interactions energy: -49.462 where: short stacking energy: -47.395 Base-Backbone interact. energy: -0.418 local terms energy: -78.073329 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -19.541 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -8.245 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: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -204.771750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.771750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.771750 (E_RNA) where: Base-Base interactions energy: -128.362 where: short stacking energy: -76.035 Base-Backbone interact. energy: -0.009 local terms energy: -76.401272 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -11.781 flat angles C4'-P-C4' energy: -14.857 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -19.201 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: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -112.635073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.635073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.635073 (E_RNA) where: Base-Base interactions energy: -47.412 where: short stacking energy: -44.220 Base-Backbone interact. energy: 0.550 local terms energy: -65.772794 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -16.885 flat angles C4'-P-C4' energy: -13.601 flat angles P-C4'-P energy: -8.079 tors. eta vs tors. theta energy: -6.348 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: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -108.496639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.496639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.496639 (E_RNA) where: Base-Base interactions energy: -45.264 where: short stacking energy: -38.492 Base-Backbone interact. energy: 0.539 local terms energy: -63.771475 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -14.735 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -1.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -318.551372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.551372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.551372 (E_RNA) where: Base-Base interactions energy: -210.742 where: short stacking energy: -110.644 Base-Backbone interact. energy: -0.439 local terms energy: -107.370924 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -28.777 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: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -311.104255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.104255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.104255 (E_RNA) where: Base-Base interactions energy: -191.758 where: short stacking energy: -96.479 Base-Backbone interact. energy: -1.150 local terms energy: -118.196680 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -31.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -318.132965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.132965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.132965 (E_RNA) where: Base-Base interactions energy: -211.650 where: short stacking energy: -92.704 Base-Backbone interact. energy: -0.101 local terms energy: -106.381812 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -32.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -248.221239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.221239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.221239 (E_RNA) where: Base-Base interactions energy: -144.612 where: short stacking energy: -91.423 Base-Backbone interact. energy: -0.028 local terms energy: -103.581425 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -25.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -256.555840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.555840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.555840 (E_RNA) where: Base-Base interactions energy: -154.624 where: short stacking energy: -88.087 Base-Backbone interact. energy: -0.550 local terms energy: -101.381547 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -23.870 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: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -198.470019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.470019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.470019 (E_RNA) where: Base-Base interactions energy: -121.759 where: short stacking energy: -69.820 Base-Backbone interact. energy: -1.112 local terms energy: -75.598474 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -14.023 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -9.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -151.836771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.836771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.836771 (E_RNA) where: Base-Base interactions energy: -74.354 where: short stacking energy: -60.238 Base-Backbone interact. energy: -0.163 local terms energy: -77.319958 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -14.882 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: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -202.437145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.437145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.437145 (E_RNA) where: Base-Base interactions energy: -109.298 where: short stacking energy: -65.602 Base-Backbone interact. energy: -0.346 local terms energy: -92.793319 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -19.134 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -14.448 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: 9, replica: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -107.584112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.584112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.584112 (E_RNA) where: Base-Base interactions energy: -42.838 where: short stacking energy: -40.069 Base-Backbone interact. energy: -0.272 local terms energy: -64.473935 where: bonds (distance) C4'-P energy: -12.950 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -17.266 flat angles P-C4'-P energy: -7.837 tors. eta vs tors. theta energy: -6.021 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: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -100.481835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.481835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.481835 (E_RNA) where: Base-Base interactions energy: -21.849 where: short stacking energy: -21.089 Base-Backbone interact. energy: -0.667 local terms energy: -77.966185 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -0.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -323.050890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.050890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.050890 (E_RNA) where: Base-Base interactions energy: -210.938 where: short stacking energy: -105.104 Base-Backbone interact. energy: -0.280 local terms energy: -111.832986 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -33.980 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: 10 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -312.025382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.025382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.025382 (E_RNA) where: Base-Base interactions energy: -199.053 where: short stacking energy: -97.519 Base-Backbone interact. energy: -0.147 local terms energy: -112.825483 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -30.740 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: 210 Temperature: 1.000000 Total energy: -323.726552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.726552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.726552 (E_RNA) where: Base-Base interactions energy: -213.129 where: short stacking energy: -103.131 Base-Backbone interact. energy: -0.322 local terms energy: -110.275677 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -31.898 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: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -228.251612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.251612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.251612 (E_RNA) where: Base-Base interactions energy: -138.387 where: short stacking energy: -83.997 Base-Backbone interact. energy: 0.027 local terms energy: -89.891403 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -15.127 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -21.625 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: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -274.450590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.450590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.450590 (E_RNA) where: Base-Base interactions energy: -181.280 where: short stacking energy: -93.676 Base-Backbone interact. energy: -0.425 local terms energy: -92.745732 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -14.685 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -24.569 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: 6, replica: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -211.999181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.999181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.999181 (E_RNA) where: Base-Base interactions energy: -121.204 where: short stacking energy: -70.589 Base-Backbone interact. energy: -0.211 local terms energy: -90.583976 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -15.932 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: 2 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -208.486447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.486447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.486447 (E_RNA) where: Base-Base interactions energy: -132.790 where: short stacking energy: -83.793 Base-Backbone interact. energy: -0.113 local terms energy: -75.583439 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -7.272 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: 8, replica: 5 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -132.577161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.577161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.577161 (E_RNA) where: Base-Base interactions energy: -55.626 where: short stacking energy: -48.982 Base-Backbone interact. energy: -0.204 local terms energy: -76.747066 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -5.817 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: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -110.700089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.700089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.700089 (E_RNA) where: Base-Base interactions energy: -46.151 where: short stacking energy: -44.636 Base-Backbone interact. energy: -0.201 local terms energy: -64.348304 where: bonds (distance) C4'-P energy: -13.710 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -13.349 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -5.473 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: 10, replica: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -105.634811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.634811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.634811 (E_RNA) where: Base-Base interactions energy: -33.121 where: short stacking energy: -31.370 Base-Backbone interact. energy: -1.357 local terms energy: -71.157270 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -0.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -319.830786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.830786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.830786 (E_RNA) where: Base-Base interactions energy: -202.283 where: short stacking energy: -107.196 Base-Backbone interact. energy: -0.087 local terms energy: -117.459938 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -34.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -321.381330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.381330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.381330 (E_RNA) where: Base-Base interactions energy: -209.319 where: short stacking energy: -92.312 Base-Backbone interact. energy: -0.383 local terms energy: -111.678852 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -27.703 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: 10 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -303.134460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.134460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.134460 (E_RNA) where: Base-Base interactions energy: -199.079 where: short stacking energy: -90.392 Base-Backbone interact. energy: 0.159 local terms energy: -104.214794 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -22.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -270.306504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.306504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.306504 (E_RNA) where: Base-Base interactions energy: -177.037 where: short stacking energy: -90.475 Base-Backbone interact. energy: -0.653 local terms energy: -92.616476 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -12.808 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -21.302 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: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -240.277959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.277959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.277959 (E_RNA) where: Base-Base interactions energy: -141.203 where: short stacking energy: -86.813 Base-Backbone interact. energy: -0.695 local terms energy: -98.379254 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -22.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -254.151374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.151374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.151374 (E_RNA) where: Base-Base interactions energy: -149.717 where: short stacking energy: -83.819 Base-Backbone interact. energy: -0.112 local terms energy: -104.322530 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -21.602 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: 211 Temperature: 1.200000 Total energy: -196.763295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.763295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.763295 (E_RNA) where: Base-Base interactions energy: -124.454 where: short stacking energy: -54.678 Base-Backbone interact. energy: -0.260 local terms energy: -72.049162 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -8.472 tors. eta vs tors. theta energy: -3.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -112.248588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.248588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.248588 (E_RNA) where: Base-Base interactions energy: -51.342 where: short stacking energy: -38.438 Base-Backbone interact. energy: -0.479 local terms energy: -60.426967 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -12.499 flat angles C4'-P-C4' energy: -14.920 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -1.527 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: 5 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -128.950631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.950631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.950631 (E_RNA) where: Base-Base interactions energy: -57.267 where: short stacking energy: -57.267 Base-Backbone interact. energy: -0.106 local terms energy: -71.577765 where: bonds (distance) C4'-P energy: -11.806 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -16.341 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -6.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -100.337353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.337353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.337353 (E_RNA) where: Base-Base interactions energy: -42.413 where: short stacking energy: -42.139 Base-Backbone interact. energy: -0.162 local terms energy: -57.763011 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -8.580 tors. eta vs tors. theta energy: 3.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -328.648892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.648892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.648892 (E_RNA) where: Base-Base interactions energy: -214.900 where: short stacking energy: -104.097 Base-Backbone interact. energy: -0.415 local terms energy: -113.333163 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -31.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -313.863971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.863971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.863971 (E_RNA) where: Base-Base interactions energy: -208.923 where: short stacking energy: -104.433 Base-Backbone interact. energy: -0.327 local terms energy: -104.613128 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -32.224 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: 3, replica: 10 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -301.331827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.331827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.331827 (E_RNA) where: Base-Base interactions energy: -198.610 where: short stacking energy: -102.502 Base-Backbone interact. energy: -1.186 local terms energy: -101.535299 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -24.577 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: 9 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -285.015244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.015244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.015244 (E_RNA) where: Base-Base interactions energy: -176.455 where: short stacking energy: -95.077 Base-Backbone interact. energy: -0.201 local terms energy: -108.359194 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -25.366 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: 2 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -279.476626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.476626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.476626 (E_RNA) where: Base-Base interactions energy: -187.062 where: short stacking energy: -92.661 Base-Backbone interact. energy: 0.230 local terms energy: -92.644197 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -19.128 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -20.927 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: 7 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -222.573660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.573660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.573660 (E_RNA) where: Base-Base interactions energy: -126.430 where: short stacking energy: -82.713 Base-Backbone interact. energy: -0.650 local terms energy: -95.493964 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -20.423 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: 7, replica: 4 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -198.832983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.832983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.832983 (E_RNA) where: Base-Base interactions energy: -121.630 where: short stacking energy: -74.176 Base-Backbone interact. energy: 0.371 local terms energy: -77.573498 where: bonds (distance) C4'-P energy: -11.468 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -13.231 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: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -120.959890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.959890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.959890 (E_RNA) where: Base-Base interactions energy: -38.551 where: short stacking energy: -30.839 Base-Backbone interact. energy: -1.787 local terms energy: -80.621742 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -17.362 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -0.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -107.405487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.405487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.405487 (E_RNA) where: Base-Base interactions energy: -37.890 where: short stacking energy: -37.890 Base-Backbone interact. energy: -0.529 local terms energy: -68.985635 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -1.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -108.261380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.261380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.261380 (E_RNA) where: Base-Base interactions energy: -49.583 where: short stacking energy: -49.583 Base-Backbone interact. energy: -0.218 local terms energy: -58.460761 where: bonds (distance) C4'-P energy: -9.210 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: -4.316 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: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -315.762414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.762414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.762414 (E_RNA) where: Base-Base interactions energy: -198.932 where: short stacking energy: -95.085 Base-Backbone interact. energy: -0.855 local terms energy: -115.975056 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -31.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -306.605654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.605654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.605654 (E_RNA) where: Base-Base interactions energy: -203.969 where: short stacking energy: -105.366 Base-Backbone interact. energy: -0.035 local terms energy: -102.601760 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -27.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -300.905355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.905355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.905355 (E_RNA) where: Base-Base interactions energy: -196.139 where: short stacking energy: -97.576 Base-Backbone interact. energy: -1.221 local terms energy: -103.545247 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -23.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -285.786005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.786005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.786005 (E_RNA) where: Base-Base interactions energy: -186.313 where: short stacking energy: -87.398 Base-Backbone interact. energy: -0.226 local terms energy: -99.246574 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -23.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -284.508044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.508044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.508044 (E_RNA) where: Base-Base interactions energy: -178.052 where: short stacking energy: -86.477 Base-Backbone interact. energy: -0.234 local terms energy: -106.222517 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -17.238 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -25.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -190.814940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.814940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.814940 (E_RNA) where: Base-Base interactions energy: -119.163 where: short stacking energy: -69.940 Base-Backbone interact. energy: -0.540 local terms energy: -71.111825 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -15.843 flat angles P-C4'-P energy: -5.478 tors. eta vs tors. theta energy: -14.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -190.687745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.687745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.687745 (E_RNA) where: Base-Base interactions energy: -112.907 where: short stacking energy: -66.587 Base-Backbone interact. energy: -0.245 local terms energy: -77.536134 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -7.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -127.185048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.185048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.185048 (E_RNA) where: Base-Base interactions energy: -56.258 where: short stacking energy: -54.026 Base-Backbone interact. energy: -0.231 local terms energy: -70.696143 where: bonds (distance) C4'-P energy: -10.832 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -13.365 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -12.573 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: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -106.307843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.307843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.307843 (E_RNA) where: Base-Base interactions energy: -36.343 where: short stacking energy: -35.747 Base-Backbone interact. energy: -0.054 local terms energy: -69.911738 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -19.789 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -2.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -107.868925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.868925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.868925 (E_RNA) where: Base-Base interactions energy: -43.698 where: short stacking energy: -42.462 Base-Backbone interact. energy: -0.125 local terms energy: -64.045805 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -14.929 flat angles P-C4'-P energy: -7.632 tors. eta vs tors. theta energy: -6.020 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: 1, replica: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -325.053108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.053108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.053108 (E_RNA) where: Base-Base interactions energy: -214.666 where: short stacking energy: -107.635 Base-Backbone interact. energy: -0.014 local terms energy: -110.372930 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -16.456 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -34.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -304.188139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.188139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.188139 (E_RNA) where: Base-Base interactions energy: -194.025 where: short stacking energy: -96.895 Base-Backbone interact. energy: -0.142 local terms energy: -110.020483 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -29.322 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: 3, replica: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -312.553006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.553006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.553006 (E_RNA) where: Base-Base interactions energy: -203.264 where: short stacking energy: -95.509 Base-Backbone interact. energy: -0.592 local terms energy: -108.696945 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -27.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -284.866064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.866064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.866064 (E_RNA) where: Base-Base interactions energy: -178.894 where: short stacking energy: -101.892 Base-Backbone interact. energy: -0.101 local terms energy: -105.871513 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -28.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -296.396943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.396943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.396943 (E_RNA) where: Base-Base interactions energy: -191.960 where: short stacking energy: -106.613 Base-Backbone interact. energy: -0.105 local terms energy: -104.332322 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -29.239 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: 6, replica: 7 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -205.813032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.813032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.813032 (E_RNA) where: Base-Base interactions energy: -116.854 where: short stacking energy: -73.105 Base-Backbone interact. energy: -0.153 local terms energy: -88.806652 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -16.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -191.669993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.669993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.669993 (E_RNA) where: Base-Base interactions energy: -115.725 where: short stacking energy: -66.113 Base-Backbone interact. energy: 0.339 local terms energy: -76.283661 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -15.000 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -11.313 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: 8, replica: 1 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -123.690040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.690040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.690040 (E_RNA) where: Base-Base interactions energy: -55.546 where: short stacking energy: -41.746 Base-Backbone interact. energy: -0.400 local terms energy: -67.744175 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -7.848 tors. eta vs tors. theta energy: -0.381 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: 9, replica: 5 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -119.759418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.759418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.759418 (E_RNA) where: Base-Base interactions energy: -46.871 where: short stacking energy: -46.685 Base-Backbone interact. energy: -0.086 local terms energy: -72.802897 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -17.117 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -6.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -113.531873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.531873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.531873 (E_RNA) where: Base-Base interactions energy: -49.521 where: short stacking energy: -48.830 Base-Backbone interact. energy: -0.414 local terms energy: -63.597005 where: bonds (distance) C4'-P energy: -11.463 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -11.203 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: 1, replica: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -333.416630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.416630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.416630 (E_RNA) where: Base-Base interactions energy: -215.926 where: short stacking energy: -108.478 Base-Backbone interact. energy: -1.506 local terms energy: -115.984499 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -16.721 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: 2, replica: 6 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -307.164638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.164638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.164638 (E_RNA) where: Base-Base interactions energy: -208.508 where: short stacking energy: -100.176 Base-Backbone interact. energy: -0.778 local terms energy: -97.879302 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -18.792 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -28.600 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: 3, replica: 10 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -306.592420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.592420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.592420 (E_RNA) where: Base-Base interactions energy: -207.992 where: short stacking energy: -91.404 Base-Backbone interact. energy: 0.774 local terms energy: -99.374553 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -24.931 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: 4, replica: 2 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -303.639815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.639815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.639815 (E_RNA) where: Base-Base interactions energy: -201.684 where: short stacking energy: -102.561 Base-Backbone interact. energy: -0.119 local terms energy: -101.836931 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -30.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -294.052083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.052083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.052083 (E_RNA) where: Base-Base interactions energy: -191.022 where: short stacking energy: -106.637 Base-Backbone interact. energy: -0.393 local terms energy: -102.637102 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -30.634 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: 6, replica: 7 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -205.077715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.077715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.077715 (E_RNA) where: Base-Base interactions energy: -110.533 where: short stacking energy: -67.356 Base-Backbone interact. energy: -0.078 local terms energy: -94.466692 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -16.790 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -16.241 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: 7, replica: 4 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -206.491575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.491575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.491575 (E_RNA) where: Base-Base interactions energy: -118.592 where: short stacking energy: -63.889 Base-Backbone interact. energy: 0.381 local terms energy: -88.280198 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -14.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -133.307762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.307762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.307762 (E_RNA) where: Base-Base interactions energy: -52.282 where: short stacking energy: -51.042 Base-Backbone interact. energy: -0.204 local terms energy: -80.821040 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -9.796 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: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -115.158077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.158077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.158077 (E_RNA) where: Base-Base interactions energy: -49.717 where: short stacking energy: -43.297 Base-Backbone interact. energy: -0.366 local terms energy: -65.075282 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -12.325 flat angles C4'-P-C4' energy: -15.195 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: -6.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -123.341332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.341332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.341332 (E_RNA) where: Base-Base interactions energy: -63.459 where: short stacking energy: -42.893 Base-Backbone interact. energy: -1.119 local terms energy: -58.762783 where: bonds (distance) C4'-P energy: -4.628 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -12.724 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: 1, replica: 3 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -332.407176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.407176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.407176 (E_RNA) where: Base-Base interactions energy: -214.450 where: short stacking energy: -100.945 Base-Backbone interact. energy: -0.631 local terms energy: -117.325929 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -32.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -302.530186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.530186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.530186 (E_RNA) where: Base-Base interactions energy: -198.472 where: short stacking energy: -97.052 Base-Backbone interact. energy: 1.194 local terms energy: -105.252394 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -20.778 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -27.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -285.132306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.132306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.132306 (E_RNA) where: Base-Base interactions energy: -188.625 where: short stacking energy: -95.877 Base-Backbone interact. energy: -0.485 local terms energy: -96.022057 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -23.218 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: 4, replica: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -282.449878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.449878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.449878 (E_RNA) where: Base-Base interactions energy: -184.148 where: short stacking energy: -86.117 Base-Backbone interact. energy: -0.546 local terms energy: -97.755813 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -25.303 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: 216 Temperature: 1.100000 Total energy: -286.375133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.375133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.375133 (E_RNA) where: Base-Base interactions energy: -199.683 where: short stacking energy: -85.957 Base-Backbone interact. energy: -0.671 local terms energy: -86.021623 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -15.322 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -23.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -213.638076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.638076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.638076 (E_RNA) where: Base-Base interactions energy: -128.898 where: short stacking energy: -85.054 Base-Backbone interact. energy: -1.841 local terms energy: -82.898252 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -17.594 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: 216 Temperature: 1.200000 Total energy: -191.570378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.570378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.570378 (E_RNA) where: Base-Base interactions energy: -107.728 where: short stacking energy: -66.655 Base-Backbone interact. energy: 0.931 local terms energy: -84.774091 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -14.955 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -11.131 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: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -118.977746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.977746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.977746 (E_RNA) where: Base-Base interactions energy: -52.229 where: short stacking energy: -45.180 Base-Backbone interact. energy: -0.300 local terms energy: -66.448458 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -16.661 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -10.414 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: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -124.175086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.175086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.175086 (E_RNA) where: Base-Base interactions energy: -48.251 where: short stacking energy: -46.832 Base-Backbone interact. energy: -0.245 local terms energy: -75.679787 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -19.264 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -8.120 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: 10, replica: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -105.147430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.147430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.147430 (E_RNA) where: Base-Base interactions energy: -45.581 where: short stacking energy: -28.653 Base-Backbone interact. energy: -1.976 local terms energy: -57.591059 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -19.158 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: 5.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -328.102039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.102039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.102039 (E_RNA) where: Base-Base interactions energy: -221.916 where: short stacking energy: -104.561 Base-Backbone interact. energy: -0.847 local terms energy: -105.339096 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -27.537 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: 2, replica: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -300.911552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.911552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.911552 (E_RNA) where: Base-Base interactions energy: -194.122 where: short stacking energy: -90.568 Base-Backbone interact. energy: -0.597 local terms energy: -106.193169 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -23.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -300.412615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.412615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.412615 (E_RNA) where: Base-Base interactions energy: -205.942 where: short stacking energy: -91.001 Base-Backbone interact. energy: 1.701 local terms energy: -96.171411 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -24.532 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: 2 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -294.774352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.774352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.774352 (E_RNA) where: Base-Base interactions energy: -190.772 where: short stacking energy: -101.637 Base-Backbone interact. energy: -0.944 local terms energy: -103.058161 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -11.753 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: 5, replica: 9 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -283.764313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.764313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.764313 (E_RNA) where: Base-Base interactions energy: -183.078 where: short stacking energy: -95.590 Base-Backbone interact. energy: -0.032 local terms energy: -100.653896 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -26.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -205.515203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.515203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.515203 (E_RNA) where: Base-Base interactions energy: -119.725 where: short stacking energy: -64.482 Base-Backbone interact. energy: -0.522 local terms energy: -85.268238 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -11.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -196.025944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.025944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.025944 (E_RNA) where: Base-Base interactions energy: -111.692 where: short stacking energy: -69.636 Base-Backbone interact. energy: -0.137 local terms energy: -84.196404 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -8.354 tors. eta vs tors. theta energy: -16.004 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: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -130.138569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.138569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.138569 (E_RNA) where: Base-Base interactions energy: -56.878 where: short stacking energy: -46.755 Base-Backbone interact. energy: -0.123 local terms energy: -73.137553 where: bonds (distance) C4'-P energy: -9.769 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -18.104 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -7.670 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: 9, replica: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -106.750581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.750581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.750581 (E_RNA) where: Base-Base interactions energy: -39.941 where: short stacking energy: -36.507 Base-Backbone interact. energy: -0.090 local terms energy: -66.720377 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -7.883 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: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -110.220756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.220756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.220756 (E_RNA) where: Base-Base interactions energy: -37.488 where: short stacking energy: -37.123 Base-Backbone interact. energy: -0.169 local terms energy: -72.562935 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -18.114 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -0.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -309.053884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.053884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.053884 (E_RNA) where: Base-Base interactions energy: -200.503 where: short stacking energy: -91.619 Base-Backbone interact. energy: -0.687 local terms energy: -107.863404 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -27.461 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: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -320.241928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.241928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.241928 (E_RNA) where: Base-Base interactions energy: -206.006 where: short stacking energy: -105.886 Base-Backbone interact. energy: -0.392 local terms energy: -113.844143 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -33.955 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: 10 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -322.463700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.463700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.463700 (E_RNA) where: Base-Base interactions energy: -215.566 where: short stacking energy: -96.372 Base-Backbone interact. energy: -0.566 local terms energy: -106.331678 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -25.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -281.402461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.402461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.402461 (E_RNA) where: Base-Base interactions energy: -185.196 where: short stacking energy: -86.904 Base-Backbone interact. energy: -0.332 local terms energy: -95.874635 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -19.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -271.291428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.291428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.291428 (E_RNA) where: Base-Base interactions energy: -178.907 where: short stacking energy: -99.595 Base-Backbone interact. energy: -0.782 local terms energy: -91.602686 where: bonds (distance) C4'-P energy: -14.621 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -27.188 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: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -199.339155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.339155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.339155 (E_RNA) where: Base-Base interactions energy: -122.549 where: short stacking energy: -71.040 Base-Backbone interact. energy: 1.236 local terms energy: -78.026223 where: bonds (distance) C4'-P energy: -11.029 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -11.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -206.197312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.197312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.197312 (E_RNA) where: Base-Base interactions energy: -112.210 where: short stacking energy: -69.212 Base-Backbone interact. energy: 0.641 local terms energy: -94.629019 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -12.304 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: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -121.547598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.547598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.547598 (E_RNA) where: Base-Base interactions energy: -42.228 where: short stacking energy: -40.646 Base-Backbone interact. energy: -0.285 local terms energy: -79.034648 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -4.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -113.473728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.473728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.473728 (E_RNA) where: Base-Base interactions energy: -46.916 where: short stacking energy: -32.701 Base-Backbone interact. energy: -0.569 local terms energy: -65.988770 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -11.103 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: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -141.072051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.072051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.072051 (E_RNA) where: Base-Base interactions energy: -81.034 where: short stacking energy: -48.165 Base-Backbone interact. energy: -0.093 local terms energy: -59.944936 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -16.426 flat angles P-C4'-P energy: -9.030 tors. eta vs tors. theta energy: -0.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -311.300649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.300649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.300649 (E_RNA) where: Base-Base interactions energy: -205.202 where: short stacking energy: -102.981 Base-Backbone interact. energy: -0.031 local terms energy: -106.067829 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -27.929 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: 2, replica: 10 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -322.202665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.202665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.202665 (E_RNA) where: Base-Base interactions energy: -219.022 where: short stacking energy: -92.498 Base-Backbone interact. energy: -0.031 local terms energy: -103.149819 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -22.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -314.335371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.335371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.335371 (E_RNA) where: Base-Base interactions energy: -208.642 where: short stacking energy: -103.614 Base-Backbone interact. energy: -0.428 local terms energy: -105.266107 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -28.248 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: 4, replica: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -264.282008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.282008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.282008 (E_RNA) where: Base-Base interactions energy: -178.864 where: short stacking energy: -81.307 Base-Backbone interact. energy: 0.701 local terms energy: -86.118940 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -16.441 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -12.950 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: 5, replica: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -249.738541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.738541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.738541 (E_RNA) where: Base-Base interactions energy: -154.300 where: short stacking energy: -82.760 Base-Backbone interact. energy: -0.676 local terms energy: -94.761863 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -17.934 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: 6, replica: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -193.566093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.566093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.566093 (E_RNA) where: Base-Base interactions energy: -112.461 where: short stacking energy: -67.348 Base-Backbone interact. energy: -0.345 local terms energy: -80.761060 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -16.633 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -15.284 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: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -216.417061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.417061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.417061 (E_RNA) where: Base-Base interactions energy: -122.146 where: short stacking energy: -81.667 Base-Backbone interact. energy: -0.120 local terms energy: -94.151272 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -17.995 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -20.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -114.460384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.460384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.460384 (E_RNA) where: Base-Base interactions energy: -47.143 where: short stacking energy: -46.808 Base-Backbone interact. energy: 0.159 local terms energy: -67.476072 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -13.154 flat angles C4'-P-C4' energy: -16.261 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: -10.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -117.428640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.428640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.428640 (E_RNA) where: Base-Base interactions energy: -45.786 where: short stacking energy: -37.399 Base-Backbone interact. energy: -0.183 local terms energy: -71.459965 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -14.414 flat angles P-C4'-P energy: -9.000 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: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -104.990350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.990350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.990350 (E_RNA) where: Base-Base interactions energy: -39.455 where: short stacking energy: -32.703 Base-Backbone interact. energy: -0.959 local terms energy: -64.576413 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -6.330 tors. eta vs tors. theta energy: 0.299 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: 10 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -326.970140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.970140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.970140 (E_RNA) where: Base-Base interactions energy: -212.589 where: short stacking energy: -100.581 Base-Backbone interact. energy: -1.429 local terms energy: -112.952917 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -28.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -316.063577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.063577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.063577 (E_RNA) where: Base-Base interactions energy: -210.184 where: short stacking energy: -109.706 Base-Backbone interact. energy: -0.994 local terms energy: -104.885452 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -30.835 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: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -260.001662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.001662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.001662 (E_RNA) where: Base-Base interactions energy: -154.120 where: short stacking energy: -68.440 Base-Backbone interact. energy: -1.107 local terms energy: -104.774089 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -19.404 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: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -311.273592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.273592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.273592 (E_RNA) where: Base-Base interactions energy: -205.670 where: short stacking energy: -103.854 Base-Backbone interact. energy: -0.012 local terms energy: -105.591294 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -28.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -277.387185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.387185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.387185 (E_RNA) where: Base-Base interactions energy: -173.107 where: short stacking energy: -91.204 Base-Backbone interact. energy: -0.291 local terms energy: -103.990091 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -29.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -211.039926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.039926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.039926 (E_RNA) where: Base-Base interactions energy: -122.881 where: short stacking energy: -68.105 Base-Backbone interact. energy: -0.041 local terms energy: -88.118114 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -12.226 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: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -137.354429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.354429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.354429 (E_RNA) where: Base-Base interactions energy: -62.021 where: short stacking energy: -53.449 Base-Backbone interact. energy: -0.262 local terms energy: -75.071545 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -20.153 flat angles P-C4'-P energy: -13.880 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: 8, replica: 7 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -189.747895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.747895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.747895 (E_RNA) where: Base-Base interactions energy: -112.900 where: short stacking energy: -58.791 Base-Backbone interact. energy: 0.045 local terms energy: -76.892272 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -14.738 flat angles C4'-P-C4' energy: -21.454 flat angles P-C4'-P energy: -8.721 tors. eta vs tors. theta energy: -12.131 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: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -120.755682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.755682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.755682 (E_RNA) where: Base-Base interactions energy: -49.065 where: short stacking energy: -49.065 Base-Backbone interact. energy: -0.308 local terms energy: -71.382875 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -1.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -109.584125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.584125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.584125 (E_RNA) where: Base-Base interactions energy: -38.360 where: short stacking energy: -38.656 Base-Backbone interact. energy: -0.260 local terms energy: -70.963651 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -6.318 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: 10 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -326.469994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.469994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.469994 (E_RNA) where: Base-Base interactions energy: -223.151 where: short stacking energy: -102.718 Base-Backbone interact. energy: -0.384 local terms energy: -102.934544 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -27.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -258.408267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.408267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.408267 (E_RNA) where: Base-Base interactions energy: -160.784 where: short stacking energy: -95.081 Base-Backbone interact. energy: -0.185 local terms energy: -97.439105 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -18.595 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: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -306.111544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.111544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.111544 (E_RNA) where: Base-Base interactions energy: -199.415 where: short stacking energy: -98.918 Base-Backbone interact. energy: -0.027 local terms energy: -106.670069 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -30.502 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: 221 Temperature: 1.050000 Total energy: -279.445283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.445283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.445283 (E_RNA) where: Base-Base interactions energy: -170.577 where: short stacking energy: -91.899 Base-Backbone interact. energy: -0.821 local terms energy: -108.047114 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -27.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -302.209102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.209102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.209102 (E_RNA) where: Base-Base interactions energy: -195.427 where: short stacking energy: -97.922 Base-Backbone interact. energy: -0.009 local terms energy: -106.773086 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -31.301 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: 6, replica: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -208.541773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.541773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.541773 (E_RNA) where: Base-Base interactions energy: -124.712 where: short stacking energy: -73.536 Base-Backbone interact. energy: -1.261 local terms energy: -82.568623 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -10.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -131.369163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.369163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.369163 (E_RNA) where: Base-Base interactions energy: -49.401 where: short stacking energy: -38.339 Base-Backbone interact. energy: -0.227 local terms energy: -81.740373 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -17.020 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -4.552 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: 8, replica: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -117.414368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.414368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.414368 (E_RNA) where: Base-Base interactions energy: -46.029 where: short stacking energy: -43.886 Base-Backbone interact. energy: 1.501 local terms energy: -72.886342 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -15.382 flat angles C4'-P-C4' energy: -13.177 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -7.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -193.998441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.998441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.998441 (E_RNA) where: Base-Base interactions energy: -117.957 where: short stacking energy: -71.966 Base-Backbone interact. energy: 0.918 local terms energy: -76.959764 where: bonds (distance) C4'-P energy: -10.179 bonds (distance) P-C4' energy: -10.362 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -18.895 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: 10, replica: 5 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -114.676523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.676523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.676523 (E_RNA) where: Base-Base interactions energy: -46.996 where: short stacking energy: -46.209 Base-Backbone interact. energy: -0.302 local terms energy: -67.378135 where: bonds (distance) C4'-P energy: -13.007 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -19.484 flat angles P-C4'-P energy: -8.077 tors. eta vs tors. theta energy: -5.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -310.671574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.671574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.671574 (E_RNA) where: Base-Base interactions energy: -213.120 where: short stacking energy: -95.660 Base-Backbone interact. energy: -0.420 local terms energy: -97.131487 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -25.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -247.875575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.875575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.875575 (E_RNA) where: Base-Base interactions energy: -148.836 where: short stacking energy: -93.359 Base-Backbone interact. energy: -0.152 local terms energy: -98.888060 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -17.934 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: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -307.206416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.206416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.206416 (E_RNA) where: Base-Base interactions energy: -188.570 where: short stacking energy: -103.733 Base-Backbone interact. energy: -0.069 local terms energy: -118.568169 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -31.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -266.298751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.298751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.298751 (E_RNA) where: Base-Base interactions energy: -165.565 where: short stacking energy: -96.219 Base-Backbone interact. energy: -0.872 local terms energy: -99.861088 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -22.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -304.303283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.303283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.303283 (E_RNA) where: Base-Base interactions energy: -205.042 where: short stacking energy: -96.506 Base-Backbone interact. energy: -0.091 local terms energy: -99.169742 where: bonds (distance) C4'-P energy: -13.682 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -32.179 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: 6, replica: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -227.916466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.916466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.916466 (E_RNA) where: Base-Base interactions energy: -138.640 where: short stacking energy: -84.051 Base-Backbone interact. energy: -0.134 local terms energy: -89.141955 where: bonds (distance) C4'-P energy: -14.705 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -23.146 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: 7, replica: 8 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -132.547022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.547022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.547022 (E_RNA) where: Base-Base interactions energy: -59.463 where: short stacking energy: -53.033 Base-Backbone interact. energy: -0.056 local terms energy: -73.028190 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -2.870 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: 8, replica: 1 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -129.865555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.865555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.865555 (E_RNA) where: Base-Base interactions energy: -66.662 where: short stacking energy: -46.177 Base-Backbone interact. energy: -0.246 local terms energy: -62.957490 where: bonds (distance) C4'-P energy: -12.548 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -20.151 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -0.212 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: 7 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -183.667876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.667876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.667876 (E_RNA) where: Base-Base interactions energy: -109.411 where: short stacking energy: -64.987 Base-Backbone interact. energy: -1.380 local terms energy: -72.876620 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -5.156 tors. eta vs tors. theta energy: -10.344 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: 10, replica: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -106.310701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.310701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.310701 (E_RNA) where: Base-Base interactions energy: -37.241 where: short stacking energy: -37.241 Base-Backbone interact. energy: -0.297 local terms energy: -68.772762 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -4.873 tors. eta vs tors. theta energy: 0.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -332.115430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.115430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.115430 (E_RNA) where: Base-Base interactions energy: -218.955 where: short stacking energy: -108.767 Base-Backbone interact. energy: -0.276 local terms energy: -112.884200 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -20.125 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -32.495 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: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -315.131452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.131452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.131452 (E_RNA) where: Base-Base interactions energy: -202.633 where: short stacking energy: -104.290 Base-Backbone interact. energy: -0.520 local terms energy: -111.977884 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -31.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -227.907416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.907416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.907416 (E_RNA) where: Base-Base interactions energy: -130.843 where: short stacking energy: -77.756 Base-Backbone interact. energy: -0.602 local terms energy: -96.462894 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -20.253 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -13.790 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: 3 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -302.509432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.509432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.509432 (E_RNA) where: Base-Base interactions energy: -206.392 where: short stacking energy: -101.513 Base-Backbone interact. energy: -0.498 local terms energy: -95.619214 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -12.586 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -26.198 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: 9 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -257.266529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.266529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.266529 (E_RNA) where: Base-Base interactions energy: -157.516 where: short stacking energy: -86.067 Base-Backbone interact. energy: -1.768 local terms energy: -97.982681 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -23.075 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: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -205.637314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.637314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.637314 (E_RNA) where: Base-Base interactions energy: -118.358 where: short stacking energy: -63.668 Base-Backbone interact. energy: -0.406 local terms energy: -86.873610 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -10.243 tors. eta vs tors. theta energy: -14.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -146.140078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.140078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.140078 (E_RNA) where: Base-Base interactions energy: -67.339 where: short stacking energy: -66.795 Base-Backbone interact. energy: -0.124 local terms energy: -78.676522 where: bonds (distance) C4'-P energy: -11.484 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -18.459 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -15.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -198.071338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.071338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.071338 (E_RNA) where: Base-Base interactions energy: -118.313 where: short stacking energy: -53.801 Base-Backbone interact. energy: -2.401 local terms energy: -77.357194 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -16.591 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -5.802 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: 1 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -103.325034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.325034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.325034 (E_RNA) where: Base-Base interactions energy: -37.198 where: short stacking energy: -34.923 Base-Backbone interact. energy: -0.331 local terms energy: -65.796620 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -12.843 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: 1.808 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: 10, replica: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -134.147677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.147677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.147677 (E_RNA) where: Base-Base interactions energy: -61.526 where: short stacking energy: -58.492 Base-Backbone interact. energy: -0.731 local terms energy: -71.891146 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -8.159 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: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -315.355208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.355208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.355208 (E_RNA) where: Base-Base interactions energy: -207.996 where: short stacking energy: -101.820 Base-Backbone interact. energy: -1.078 local terms energy: -106.280724 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -30.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -319.582414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.582414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.582414 (E_RNA) where: Base-Base interactions energy: -213.916 where: short stacking energy: -103.539 Base-Backbone interact. energy: -0.838 local terms energy: -104.828171 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -23.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -316.081423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.081423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.081423 (E_RNA) where: Base-Base interactions energy: -198.975 where: short stacking energy: -98.641 Base-Backbone interact. energy: -0.104 local terms energy: -117.002074 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -33.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -237.867838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.867838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.867838 (E_RNA) where: Base-Base interactions energy: -139.388 where: short stacking energy: -69.285 Base-Backbone interact. energy: -1.478 local terms energy: -97.001572 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -16.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -252.517054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.517054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.517054 (E_RNA) where: Base-Base interactions energy: -161.274 where: short stacking energy: -92.914 Base-Backbone interact. energy: -0.726 local terms energy: -90.517293 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -7.051 tors. eta vs tors. theta energy: -23.981 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: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -202.829590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.829590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.829590 (E_RNA) where: Base-Base interactions energy: -122.030 where: short stacking energy: -69.209 Base-Backbone interact. energy: -0.095 local terms energy: -80.703767 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -16.143 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -12.811 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: 7, replica: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -218.331709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.331709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.331709 (E_RNA) where: Base-Base interactions energy: -125.441 where: short stacking energy: -80.875 Base-Backbone interact. energy: -0.056 local terms energy: -92.834575 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -15.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -129.170618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.170618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.170618 (E_RNA) where: Base-Base interactions energy: -53.680 where: short stacking energy: -32.876 Base-Backbone interact. energy: -1.116 local terms energy: -74.374274 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -8.361 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: 9, replica: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -103.248925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.248925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.248925 (E_RNA) where: Base-Base interactions energy: -41.472 where: short stacking energy: -38.517 Base-Backbone interact. energy: -0.137 local terms energy: -61.639334 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -14.757 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -3.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -107.798467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.798467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.798467 (E_RNA) where: Base-Base interactions energy: -43.449 where: short stacking energy: -43.449 Base-Backbone interact. energy: -0.126 local terms energy: -64.223297 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -15.123 flat angles C4'-P-C4' energy: -14.384 flat angles P-C4'-P energy: -8.742 tors. eta vs tors. theta energy: -4.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -315.531241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.531241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.531241 (E_RNA) where: Base-Base interactions energy: -205.013 where: short stacking energy: -105.508 Base-Backbone interact. energy: -0.223 local terms energy: -110.295461 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -32.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -324.047348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.047348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.047348 (E_RNA) where: Base-Base interactions energy: -223.657 where: short stacking energy: -104.135 Base-Backbone interact. energy: -0.547 local terms energy: -99.842978 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -25.386 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: 225 Temperature: 1.000000 Total energy: -330.708043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.708043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.708043 (E_RNA) where: Base-Base interactions energy: -217.120 where: short stacking energy: -108.006 Base-Backbone interact. energy: -1.003 local terms energy: -112.585135 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -31.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -250.417650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.417650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.417650 (E_RNA) where: Base-Base interactions energy: -157.661 where: short stacking energy: -76.753 Base-Backbone interact. energy: -0.338 local terms energy: -92.419419 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -17.691 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: 5, replica: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -217.441412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.441412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.441412 (E_RNA) where: Base-Base interactions energy: -132.137 where: short stacking energy: -83.642 Base-Backbone interact. energy: -0.034 local terms energy: -85.269577 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -16.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -207.827588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.827588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.827588 (E_RNA) where: Base-Base interactions energy: -126.989 where: short stacking energy: -70.720 Base-Backbone interact. energy: -0.127 local terms energy: -80.711440 where: bonds (distance) C4'-P energy: -12.502 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -16.179 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -14.271 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: 7, replica: 7 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -187.664482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.664482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.664482 (E_RNA) where: Base-Base interactions energy: -111.268 where: short stacking energy: -58.330 Base-Backbone interact. energy: -0.502 local terms energy: -75.894662 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -8.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -121.381222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.381222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.381222 (E_RNA) where: Base-Base interactions energy: -51.791 where: short stacking energy: -51.314 Base-Backbone interact. energy: -0.153 local terms energy: -69.437823 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -7.412 tors. eta vs tors. theta energy: -8.138 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: 5 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -110.246488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.246488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.246488 (E_RNA) where: Base-Base interactions energy: -50.216 where: short stacking energy: -36.952 Base-Backbone interact. energy: 0.158 local terms energy: -60.188644 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -1.983 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: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -111.085963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.085963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.085963 (E_RNA) where: Base-Base interactions energy: -49.145 where: short stacking energy: -36.619 Base-Backbone interact. energy: 0.087 local terms energy: -62.028215 where: bonds (distance) C4'-P energy: -11.047 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -1.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -323.832305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.832305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.832305 (E_RNA) where: Base-Base interactions energy: -213.897 where: short stacking energy: -111.520 Base-Backbone interact. energy: -0.857 local terms energy: -109.078264 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -20.122 flat angles P-C4'-P energy: -17.307 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: 2, replica: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -304.459114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.459114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.459114 (E_RNA) where: Base-Base interactions energy: -200.639 where: short stacking energy: -100.854 Base-Backbone interact. energy: -0.275 local terms energy: -103.544977 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -24.127 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: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -293.951801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.951801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.951801 (E_RNA) where: Base-Base interactions energy: -191.194 where: short stacking energy: -104.621 Base-Backbone interact. energy: -0.173 local terms energy: -102.585108 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -27.552 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: 4, replica: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -305.862090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.862090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.862090 (E_RNA) where: Base-Base interactions energy: -207.922 where: short stacking energy: -99.602 Base-Backbone interact. energy: -0.213 local terms energy: -97.726865 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: -28.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -212.615125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.615125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.615125 (E_RNA) where: Base-Base interactions energy: -124.102 where: short stacking energy: -83.922 Base-Backbone interact. energy: -0.071 local terms energy: -88.442160 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -19.191 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -16.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -173.853841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.853841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.853841 (E_RNA) where: Base-Base interactions energy: -90.412 where: short stacking energy: -38.151 Base-Backbone interact. energy: -0.806 local terms energy: -82.635972 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -6.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -131.617769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.617769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.617769 (E_RNA) where: Base-Base interactions energy: -55.780 where: short stacking energy: -54.895 Base-Backbone interact. energy: -0.147 local terms energy: -75.690881 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -13.772 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -12.210 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: 8, replica: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -183.215064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.215064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.215064 (E_RNA) where: Base-Base interactions energy: -111.663 where: short stacking energy: -66.966 Base-Backbone interact. energy: -0.362 local terms energy: -71.190466 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -9.932 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: -8.847 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: 9, replica: 5 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -104.670828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.670828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.670828 (E_RNA) where: Base-Base interactions energy: -40.143 where: short stacking energy: -37.073 Base-Backbone interact. energy: -0.352 local terms energy: -64.176083 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -16.034 flat angles C4'-P-C4' energy: -4.667 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -6.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -113.972811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.972811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.972811 (E_RNA) where: Base-Base interactions energy: -47.001 where: short stacking energy: -46.628 Base-Backbone interact. energy: 2.364 local terms energy: -69.335962 where: bonds (distance) C4'-P energy: -12.969 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -8.859 tors. eta vs tors. theta energy: -5.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -324.083563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.083563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.083563 (E_RNA) where: Base-Base interactions energy: -205.536 where: short stacking energy: -106.821 Base-Backbone interact. energy: -0.620 local terms energy: -117.927245 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -17.708 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: 2, replica: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -318.073819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.073819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.073819 (E_RNA) where: Base-Base interactions energy: -209.293 where: short stacking energy: -106.428 Base-Backbone interact. energy: -0.160 local terms energy: -108.620616 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -29.244 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: 3, replica: 9 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -284.732195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.732195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.732195 (E_RNA) where: Base-Base interactions energy: -189.873 where: short stacking energy: -91.324 Base-Backbone interact. energy: -0.869 local terms energy: -93.990134 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -17.810 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -26.432 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: 227 Temperature: 1.050000 Total energy: -302.334580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.334580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.334580 (E_RNA) where: Base-Base interactions energy: -195.332 where: short stacking energy: -94.261 Base-Backbone interact. energy: -0.317 local terms energy: -106.686184 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -28.650 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: 5, replica: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -198.668406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.668406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.668406 (E_RNA) where: Base-Base interactions energy: -108.838 where: short stacking energy: -61.864 Base-Backbone interact. energy: -0.269 local terms energy: -89.561385 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -8.174 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: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -204.608498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.608498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.608498 (E_RNA) where: Base-Base interactions energy: -127.634 where: short stacking energy: -74.198 Base-Backbone interact. energy: -0.145 local terms energy: -76.828831 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -9.962 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: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -119.685137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.685137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.685137 (E_RNA) where: Base-Base interactions energy: -50.032 where: short stacking energy: -50.032 Base-Backbone interact. energy: -0.182 local terms energy: -69.471432 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -13.547 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -5.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -187.197424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.197424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.197424 (E_RNA) where: Base-Base interactions energy: -114.532 where: short stacking energy: -69.874 Base-Backbone interact. energy: -0.480 local terms energy: -72.185984 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -13.236 flat angles C4'-P-C4' energy: -19.269 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: -12.540 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: 5 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -126.264467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.264467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.264467 (E_RNA) where: Base-Base interactions energy: -53.694 where: short stacking energy: -49.092 Base-Backbone interact. energy: -0.259 local terms energy: -72.311700 where: bonds (distance) C4'-P energy: -11.301 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -6.715 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: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -95.841838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.841838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.841838 (E_RNA) where: Base-Base interactions energy: -42.689 where: short stacking energy: -31.781 Base-Backbone interact. energy: -0.316 local terms energy: -52.836749 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -10.529 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: 4.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -324.776469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.776469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.776469 (E_RNA) where: Base-Base interactions energy: -211.992 where: short stacking energy: -104.988 Base-Backbone interact. energy: -0.673 local terms energy: -112.112121 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -30.075 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: 6 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -312.926541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.926541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.926541 (E_RNA) where: Base-Base interactions energy: -205.751 where: short stacking energy: -109.187 Base-Backbone interact. energy: -0.006 local terms energy: -107.169730 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -32.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -289.396149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.396149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.396149 (E_RNA) where: Base-Base interactions energy: -180.564 where: short stacking energy: -90.001 Base-Backbone interact. energy: 0.152 local terms energy: -108.984292 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -24.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -307.847823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.847823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.847823 (E_RNA) where: Base-Base interactions energy: -204.641 where: short stacking energy: -103.896 Base-Backbone interact. energy: -0.016 local terms energy: -103.190001 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -32.413 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: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -211.816725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.816725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.816725 (E_RNA) where: Base-Base interactions energy: -124.306 where: short stacking energy: -77.553 Base-Backbone interact. energy: -0.885 local terms energy: -86.626122 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -14.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -187.647932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.647932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.647932 (E_RNA) where: Base-Base interactions energy: -110.633 where: short stacking energy: -76.314 Base-Backbone interact. energy: -0.009 local terms energy: -77.005824 where: bonds (distance) C4'-P energy: -10.167 bonds (distance) P-C4' energy: -15.295 flat angles C4'-P-C4' energy: -12.341 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -22.592 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: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -194.018370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.018370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.018370 (E_RNA) where: Base-Base interactions energy: -106.281 where: short stacking energy: -70.547 Base-Backbone interact. energy: -0.116 local terms energy: -87.621156 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -12.621 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: 8, replica: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -130.632459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.632459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.632459 (E_RNA) where: Base-Base interactions energy: -50.170 where: short stacking energy: -49.982 Base-Backbone interact. energy: -0.124 local terms energy: -80.338989 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -10.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -122.860425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.860425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.860425 (E_RNA) where: Base-Base interactions energy: -59.833 where: short stacking energy: -43.925 Base-Backbone interact. energy: -0.224 local terms energy: -62.803830 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -15.364 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -1.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -129.532224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.532224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.532224 (E_RNA) where: Base-Base interactions energy: -55.364 where: short stacking energy: -43.204 Base-Backbone interact. energy: -0.388 local terms energy: -73.781053 where: bonds (distance) C4'-P energy: -12.920 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -19.157 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -9.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -317.376351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.376351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.376351 (E_RNA) where: Base-Base interactions energy: -212.553 where: short stacking energy: -89.866 Base-Backbone interact. energy: -1.544 local terms energy: -103.279015 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -19.531 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: 2, replica: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -311.039104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.039104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.039104 (E_RNA) where: Base-Base interactions energy: -200.705 where: short stacking energy: -101.544 Base-Backbone interact. energy: -0.594 local terms energy: -109.740078 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -29.240 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: 229 Temperature: 1.000000 Total energy: -294.395102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.395102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.395102 (E_RNA) where: Base-Base interactions energy: -186.065 where: short stacking energy: -97.985 Base-Backbone interact. energy: -0.391 local terms energy: -107.939234 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -26.419 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: 4, replica: 3 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -322.094630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.094630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.094630 (E_RNA) where: Base-Base interactions energy: -215.653 where: short stacking energy: -104.024 Base-Backbone interact. energy: -0.776 local terms energy: -105.665593 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -30.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -213.212686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.212686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.212686 (E_RNA) where: Base-Base interactions energy: -121.914 where: short stacking energy: -73.527 Base-Backbone interact. energy: 0.037 local terms energy: -91.335172 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -17.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -192.028746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.028746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.028746 (E_RNA) where: Base-Base interactions energy: -112.445 where: short stacking energy: -63.988 Base-Backbone interact. energy: -0.677 local terms energy: -78.906552 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -12.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -207.565541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.565541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.565541 (E_RNA) where: Base-Base interactions energy: -122.962 where: short stacking energy: -78.645 Base-Backbone interact. energy: -0.016 local terms energy: -84.588242 where: bonds (distance) C4'-P energy: -9.926 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -16.970 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -19.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -114.567638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.567638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.567638 (E_RNA) where: Base-Base interactions energy: -35.684 where: short stacking energy: -35.684 Base-Backbone interact. energy: -0.174 local terms energy: -78.709351 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -6.579 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: 9, replica: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -137.401066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.401066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.401066 (E_RNA) where: Base-Base interactions energy: -74.488 where: short stacking energy: -51.455 Base-Backbone interact. energy: -0.188 local terms energy: -62.725265 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -5.588 tors. eta vs tors. theta energy: -6.674 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: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -116.418661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.418661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.418661 (E_RNA) where: Base-Base interactions energy: -52.644 where: short stacking energy: -50.569 Base-Backbone interact. energy: -0.512 local terms energy: -63.262157 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -15.028 flat angles P-C4'-P energy: -9.262 tors. eta vs tors. theta energy: -2.412 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: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -317.071634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.071634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.071634 (E_RNA) where: Base-Base interactions energy: -204.527 where: short stacking energy: -99.866 Base-Backbone interact. energy: -0.661 local terms energy: -111.883162 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -29.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -321.928570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.928570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.928570 (E_RNA) where: Base-Base interactions energy: -220.831 where: short stacking energy: -102.215 Base-Backbone interact. energy: 0.118 local terms energy: -101.215564 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -24.044 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: 3, replica: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -316.484123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.484123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.484123 (E_RNA) where: Base-Base interactions energy: -200.096 where: short stacking energy: -98.863 Base-Backbone interact. energy: -0.297 local terms energy: -116.091196 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -32.170 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: 4, replica: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -281.366318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.366318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.366318 (E_RNA) where: Base-Base interactions energy: -174.733 where: short stacking energy: -95.603 Base-Backbone interact. energy: -2.298 local terms energy: -104.334974 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -26.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -206.285947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.285947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.285947 (E_RNA) where: Base-Base interactions energy: -118.581 where: short stacking energy: -71.235 Base-Backbone interact. energy: -0.071 local terms energy: -87.633867 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -14.949 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: 230 Temperature: 1.150000 Total energy: -234.410162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.410162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.410162 (E_RNA) where: Base-Base interactions energy: -153.906 where: short stacking energy: -79.680 Base-Backbone interact. energy: -0.224 local terms energy: -80.280403 where: bonds (distance) C4'-P energy: -12.404 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -16.210 flat angles P-C4'-P energy: -10.607 tors. eta vs tors. theta energy: -19.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -199.600498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.600498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.600498 (E_RNA) where: Base-Base interactions energy: -114.700 where: short stacking energy: -66.380 Base-Backbone interact. energy: -0.214 local terms energy: -84.686475 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -19.960 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -15.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -119.633102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.633102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.633102 (E_RNA) where: Base-Base interactions energy: -49.215 where: short stacking energy: -46.796 Base-Backbone interact. energy: -0.675 local terms energy: -69.742791 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -11.143 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -8.837 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: 9, replica: 5 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -140.113241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.113241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.113241 (E_RNA) where: Base-Base interactions energy: -71.520 where: short stacking energy: -48.103 Base-Backbone interact. energy: -0.249 local terms energy: -68.343871 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -14.330 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -3.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -101.681663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.681663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.681663 (E_RNA) where: Base-Base interactions energy: -44.849 where: short stacking energy: -44.849 Base-Backbone interact. energy: -0.263 local terms energy: -56.569747 where: bonds (distance) C4'-P energy: -14.319 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: 2.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -323.569730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.569730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.569730 (E_RNA) where: Base-Base interactions energy: -211.685 where: short stacking energy: -104.131 Base-Backbone interact. energy: -0.629 local terms energy: -111.255331 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -30.183 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: 231 Temperature: 0.950000 Total energy: -328.190186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.190186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.190186 (E_RNA) where: Base-Base interactions energy: -207.614 where: short stacking energy: -101.705 Base-Backbone interact. energy: -0.895 local terms energy: -119.681198 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -28.625 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: 10 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -313.924567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.924567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.924567 (E_RNA) where: Base-Base interactions energy: -208.939 where: short stacking energy: -93.890 Base-Backbone interact. energy: -0.441 local terms energy: -104.543823 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -21.034 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -26.650 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: 9 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -274.471206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.471206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.471206 (E_RNA) where: Base-Base interactions energy: -171.147 where: short stacking energy: -89.894 Base-Backbone interact. energy: -1.385 local terms energy: -101.938604 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -21.977 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -23.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -222.656894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.656894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.656894 (E_RNA) where: Base-Base interactions energy: -137.436 where: short stacking energy: -89.707 Base-Backbone interact. energy: -0.047 local terms energy: -85.173286 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -18.251 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: 6, replica: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -223.147242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.147242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.147242 (E_RNA) where: Base-Base interactions energy: -129.272 where: short stacking energy: -67.159 Base-Backbone interact. energy: -3.947 local terms energy: -89.927733 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -15.927 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -15.356 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: 7, replica: 4 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -204.594654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.594654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.594654 (E_RNA) where: Base-Base interactions energy: -118.502 where: short stacking energy: -82.423 Base-Backbone interact. energy: -0.512 local terms energy: -85.580733 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -16.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -110.980779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.980779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.980779 (E_RNA) where: Base-Base interactions energy: -37.337 where: short stacking energy: -37.021 Base-Backbone interact. energy: -0.600 local terms energy: -73.044471 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -8.032 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: 9, replica: 5 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -119.889245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.889245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.889245 (E_RNA) where: Base-Base interactions energy: -55.016 where: short stacking energy: -39.538 Base-Backbone interact. energy: -0.432 local terms energy: -64.441609 where: bonds (distance) C4'-P energy: -12.492 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -12.801 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -0.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -110.053586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.053586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.053586 (E_RNA) where: Base-Base interactions energy: -41.594 where: short stacking energy: -38.460 Base-Backbone interact. energy: -0.288 local terms energy: -68.171182 where: bonds (distance) C4'-P energy: -14.107 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -9.426 tors. eta vs tors. theta energy: -8.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -319.267310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.267310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.267310 (E_RNA) where: Base-Base interactions energy: -204.940 where: short stacking energy: -111.509 Base-Backbone interact. energy: -0.140 local terms energy: -114.186386 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -16.454 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: 2, replica: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -317.704058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.704058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.704058 (E_RNA) where: Base-Base interactions energy: -211.969 where: short stacking energy: -109.053 Base-Backbone interact. energy: -0.565 local terms energy: -105.169494 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -8.479 tors. eta vs tors. theta energy: -29.437 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: 10 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -312.609400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.609400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.609400 (E_RNA) where: Base-Base interactions energy: -204.083 where: short stacking energy: -99.362 Base-Backbone interact. energy: -1.154 local terms energy: -107.372348 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -26.926 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: 4, replica: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -272.670494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.670494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.670494 (E_RNA) where: Base-Base interactions energy: -174.126 where: short stacking energy: -85.311 Base-Backbone interact. energy: -0.357 local terms energy: -98.187769 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -23.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -244.515727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.515727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.515727 (E_RNA) where: Base-Base interactions energy: -154.201 where: short stacking energy: -81.716 Base-Backbone interact. energy: -0.650 local terms energy: -89.664661 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -22.520 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: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -208.644211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.644211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.644211 (E_RNA) where: Base-Base interactions energy: -124.985 where: short stacking energy: -74.804 Base-Backbone interact. energy: -0.405 local terms energy: -83.254671 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -12.578 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: 7, replica: 4 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -196.010490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.010490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.010490 (E_RNA) where: Base-Base interactions energy: -123.885 where: short stacking energy: -70.051 Base-Backbone interact. energy: -0.143 local terms energy: -71.982863 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -14.220 flat angles C4'-P-C4' energy: -14.894 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -10.654 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: 8 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -111.040355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.040355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.040355 (E_RNA) where: Base-Base interactions energy: -49.905 where: short stacking energy: -38.515 Base-Backbone interact. energy: -0.377 local terms energy: -60.758264 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -14.865 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -0.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -143.246059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.246059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.246059 (E_RNA) where: Base-Base interactions energy: -68.808 where: short stacking energy: -65.536 Base-Backbone interact. energy: -0.072 local terms energy: -74.366233 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -9.777 flat angles C4'-P-C4' energy: -19.735 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -14.268 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: 10, replica: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -95.226998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.226998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.226998 (E_RNA) where: Base-Base interactions energy: -40.136 where: short stacking energy: -39.473 Base-Backbone interact. energy: 1.179 local terms energy: -56.270546 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -10.315 flat angles C4'-P-C4' energy: -15.527 flat angles P-C4'-P energy: -10.809 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: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -308.428200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.428200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.428200 (E_RNA) where: Base-Base interactions energy: -197.297 where: short stacking energy: -102.931 Base-Backbone interact. energy: -0.392 local terms energy: -110.738640 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -14.250 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: 2, replica: 10 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -312.210837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.210837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.210837 (E_RNA) where: Base-Base interactions energy: -215.341 where: short stacking energy: -85.052 Base-Backbone interact. energy: -1.344 local terms energy: -95.525578 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -13.759 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -24.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -310.325475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.325475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.325475 (E_RNA) where: Base-Base interactions energy: -208.649 where: short stacking energy: -98.514 Base-Backbone interact. energy: 0.449 local terms energy: -102.126317 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -19.827 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -28.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -269.518432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.518432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.518432 (E_RNA) where: Base-Base interactions energy: -169.989 where: short stacking energy: -86.770 Base-Backbone interact. energy: 1.315 local terms energy: -100.844926 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -22.542 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: 2 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -229.463103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.463103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.463103 (E_RNA) where: Base-Base interactions energy: -147.109 where: short stacking energy: -76.028 Base-Backbone interact. energy: -0.987 local terms energy: -81.367468 where: bonds (distance) C4'-P energy: -13.332 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -15.856 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: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -210.740804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.740804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.740804 (E_RNA) where: Base-Base interactions energy: -116.036 where: short stacking energy: -66.543 Base-Backbone interact. energy: -0.355 local terms energy: -94.350139 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -17.344 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: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -184.280256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.280256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.280256 (E_RNA) where: Base-Base interactions energy: -106.433 where: short stacking energy: -64.428 Base-Backbone interact. energy: -0.044 local terms energy: -77.803841 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -9.991 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: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -118.057858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.057858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.057858 (E_RNA) where: Base-Base interactions energy: -46.040 where: short stacking energy: -46.040 Base-Backbone interact. energy: -0.189 local terms energy: -71.828690 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -17.818 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -4.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -117.936143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.936143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.936143 (E_RNA) where: Base-Base interactions energy: -41.764 where: short stacking energy: -38.245 Base-Backbone interact. energy: -0.638 local terms energy: -75.533993 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -9.636 tors. eta vs tors. theta energy: -6.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -115.636188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.636188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.636188 (E_RNA) where: Base-Base interactions energy: -45.932 where: short stacking energy: -45.932 Base-Backbone interact. energy: -0.266 local terms energy: -69.438150 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -11.040 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -10.460 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: 10 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -309.585206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.585206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.585206 (E_RNA) where: Base-Base interactions energy: -203.984 where: short stacking energy: -98.276 Base-Backbone interact. energy: -1.166 local terms energy: -104.436019 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -25.030 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: 2, replica: 6 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -318.230102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.230102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.230102 (E_RNA) where: Base-Base interactions energy: -207.493 where: short stacking energy: -105.648 Base-Backbone interact. energy: -0.008 local terms energy: -110.729565 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -31.520 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: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -310.547311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.547311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.547311 (E_RNA) where: Base-Base interactions energy: -208.692 where: short stacking energy: -104.186 Base-Backbone interact. energy: -0.301 local terms energy: -101.554084 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -32.148 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: 4, replica: 9 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -267.168368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.168368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.168368 (E_RNA) where: Base-Base interactions energy: -168.348 where: short stacking energy: -93.095 Base-Backbone interact. energy: -0.125 local terms energy: -98.695342 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -16.560 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -27.078 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: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -204.825183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.825183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.825183 (E_RNA) where: Base-Base interactions energy: -123.280 where: short stacking energy: -76.984 Base-Backbone interact. energy: -0.135 local terms energy: -81.410868 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -6.993 tors. eta vs tors. theta energy: -14.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -225.099537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.099537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.099537 (E_RNA) where: Base-Base interactions energy: -144.896 where: short stacking energy: -67.658 Base-Backbone interact. energy: -0.680 local terms energy: -79.523847 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -17.843 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -11.544 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: 7, replica: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -204.091760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.091760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.091760 (E_RNA) where: Base-Base interactions energy: -129.725 where: short stacking energy: -80.762 Base-Backbone interact. energy: -0.552 local terms energy: -73.814736 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -5.962 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -15.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -129.515271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.515271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.515271 (E_RNA) where: Base-Base interactions energy: -54.959 where: short stacking energy: -54.474 Base-Backbone interact. energy: -0.297 local terms energy: -74.258745 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -14.667 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -9.651 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: 234 Temperature: 1.300000 Total energy: -110.966003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.966003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.966003 (E_RNA) where: Base-Base interactions energy: -45.933 where: short stacking energy: -36.480 Base-Backbone interact. energy: 0.318 local terms energy: -65.350904 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -11.706 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -6.720 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: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -118.216667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.216667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.216667 (E_RNA) where: Base-Base interactions energy: -49.914 where: short stacking energy: -42.224 Base-Backbone interact. energy: -0.267 local terms energy: -68.035855 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -1.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -315.146070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.146070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.146070 (E_RNA) where: Base-Base interactions energy: -212.246 where: short stacking energy: -96.154 Base-Backbone interact. energy: -0.291 local terms energy: -102.608990 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -24.537 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: 2, replica: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -324.803736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.803736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.803736 (E_RNA) where: Base-Base interactions energy: -211.809 where: short stacking energy: -104.407 Base-Backbone interact. energy: -0.564 local terms energy: -112.431129 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -30.668 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: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -326.546975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.546975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.546975 (E_RNA) where: Base-Base interactions energy: -211.188 where: short stacking energy: -103.766 Base-Backbone interact. energy: -0.218 local terms energy: -115.140724 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -31.240 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: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -280.754979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.754979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.754979 (E_RNA) where: Base-Base interactions energy: -186.161 where: short stacking energy: -102.033 Base-Backbone interact. energy: -0.168 local terms energy: -94.425957 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -19.663 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -24.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -211.057242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.057242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.057242 (E_RNA) where: Base-Base interactions energy: -128.775 where: short stacking energy: -65.324 Base-Backbone interact. energy: -0.408 local terms energy: -81.873516 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -12.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -201.420045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.420045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.420045 (E_RNA) where: Base-Base interactions energy: -122.609 where: short stacking energy: -73.517 Base-Backbone interact. energy: -0.378 local terms energy: -78.433166 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -8.026 tors. eta vs tors. theta energy: -12.914 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: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -205.791056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.791056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.791056 (E_RNA) where: Base-Base interactions energy: -126.806 where: short stacking energy: -74.164 Base-Backbone interact. energy: -0.714 local terms energy: -78.270382 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -6.497 tors. eta vs tors. theta energy: -10.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -123.185575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.185575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.185575 (E_RNA) where: Base-Base interactions energy: -49.373 where: short stacking energy: -49.373 Base-Backbone interact. energy: 0.022 local terms energy: -73.835014 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -11.742 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: 9, replica: 1 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -113.488549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.488549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.488549 (E_RNA) where: Base-Base interactions energy: -44.479 where: short stacking energy: -44.479 Base-Backbone interact. energy: -0.384 local terms energy: -68.625420 where: bonds (distance) C4'-P energy: -13.807 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -6.019 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: 10, replica: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -103.711748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.711748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.711748 (E_RNA) where: Base-Base interactions energy: -44.727 where: short stacking energy: -44.024 Base-Backbone interact. energy: -0.098 local terms energy: -58.886945 where: bonds (distance) C4'-P energy: -12.642 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -15.016 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -3.429 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: 1, replica: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -321.950437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.950437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.950437 (E_RNA) where: Base-Base interactions energy: -214.381 where: short stacking energy: -102.194 Base-Backbone interact. energy: -0.333 local terms energy: -107.236231 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -22.081 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -27.099 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: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -311.587723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.587723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.587723 (E_RNA) where: Base-Base interactions energy: -206.627 where: short stacking energy: -97.305 Base-Backbone interact. energy: -0.092 local terms energy: -104.868494 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -31.066 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: 3, replica: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -300.697534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.697534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.697534 (E_RNA) where: Base-Base interactions energy: -199.250 where: short stacking energy: -94.525 Base-Backbone interact. energy: -0.461 local terms energy: -100.986288 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -15.155 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: 4, replica: 9 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -284.519307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.519307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.519307 (E_RNA) where: Base-Base interactions energy: -187.917 where: short stacking energy: -97.938 Base-Backbone interact. energy: -0.062 local terms energy: -96.539911 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -26.656 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: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -223.015821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.015821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.015821 (E_RNA) where: Base-Base interactions energy: -123.306 where: short stacking energy: -73.654 Base-Backbone interact. energy: -0.021 local terms energy: -99.689033 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -19.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -225.871394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.871394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.871394 (E_RNA) where: Base-Base interactions energy: -132.585 where: short stacking energy: -89.929 Base-Backbone interact. energy: -0.091 local terms energy: -93.195434 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -17.681 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -23.007 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: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -204.715219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.715219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.715219 (E_RNA) where: Base-Base interactions energy: -120.028 where: short stacking energy: -68.837 Base-Backbone interact. energy: -0.040 local terms energy: -84.647586 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -5.675 tors. eta vs tors. theta energy: -16.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -114.595406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.595406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.595406 (E_RNA) where: Base-Base interactions energy: -59.082 where: short stacking energy: -53.046 Base-Backbone interact. energy: -0.210 local terms energy: -55.304199 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -14.006 flat angles P-C4'-P energy: 0.447 tors. eta vs tors. theta energy: -7.438 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: 9, replica: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -122.461118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.461118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.461118 (E_RNA) where: Base-Base interactions energy: -48.722 where: short stacking energy: -40.697 Base-Backbone interact. energy: 0.495 local terms energy: -74.233823 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -19.688 flat angles P-C4'-P energy: -14.594 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: 10, replica: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -142.053658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.053658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.053658 (E_RNA) where: Base-Base interactions energy: -80.246 where: short stacking energy: -40.610 Base-Backbone interact. energy: -0.184 local terms energy: -61.623716 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -12.207 flat angles P-C4'-P energy: -7.679 tors. eta vs tors. theta energy: -7.544 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: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -327.979749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.979749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.979749 (E_RNA) where: Base-Base interactions energy: -213.453 where: short stacking energy: -106.387 Base-Backbone interact. energy: -0.139 local terms energy: -114.387317 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -31.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -316.375174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.375174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.375174 (E_RNA) where: Base-Base interactions energy: -209.791 where: short stacking energy: -105.520 Base-Backbone interact. energy: -0.053 local terms energy: -106.531111 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -20.228 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -27.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -303.420040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.420040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.420040 (E_RNA) where: Base-Base interactions energy: -200.315 where: short stacking energy: -90.347 Base-Backbone interact. energy: 0.304 local terms energy: -103.408411 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -27.039 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: 9 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -289.732250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.732250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.732250 (E_RNA) where: Base-Base interactions energy: -183.556 where: short stacking energy: -88.187 Base-Backbone interact. energy: -0.753 local terms energy: -105.423239 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -22.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -238.116549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.116549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.116549 (E_RNA) where: Base-Base interactions energy: -143.351 where: short stacking energy: -81.705 Base-Backbone interact. energy: -0.242 local terms energy: -94.523595 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -21.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -225.450942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.450942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.450942 (E_RNA) where: Base-Base interactions energy: -133.656 where: short stacking energy: -81.059 Base-Backbone interact. energy: -0.141 local terms energy: -91.654160 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -17.316 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: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -194.221157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.221157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.221157 (E_RNA) where: Base-Base interactions energy: -123.502 where: short stacking energy: -61.725 Base-Backbone interact. energy: -1.463 local terms energy: -69.256713 where: bonds (distance) C4'-P energy: -12.629 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -6.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -128.457133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.457133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.457133 (E_RNA) where: Base-Base interactions energy: -48.792 where: short stacking energy: -48.792 Base-Backbone interact. energy: -0.128 local terms energy: -79.537345 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -10.585 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: 9, replica: 5 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -112.907470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.907470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.907470 (E_RNA) where: Base-Base interactions energy: -40.200 where: short stacking energy: -39.709 Base-Backbone interact. energy: -0.114 local terms energy: -72.594130 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -18.888 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -0.000 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: 10, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -112.560330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.560330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.560330 (E_RNA) where: Base-Base interactions energy: -49.181 where: short stacking energy: -46.851 Base-Backbone interact. energy: -1.099 local terms energy: -62.280022 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -14.097 flat angles C4'-P-C4' energy: -17.595 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -6.244 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: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -334.921717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.921717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.921717 (E_RNA) where: Base-Base interactions energy: -221.895 where: short stacking energy: -106.436 Base-Backbone interact. energy: -0.290 local terms energy: -112.736203 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -31.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -326.728410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.728410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.728410 (E_RNA) where: Base-Base interactions energy: -216.316 where: short stacking energy: -100.198 Base-Backbone interact. energy: -0.543 local terms energy: -109.868874 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -28.396 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: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -303.764052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.764052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.764052 (E_RNA) where: Base-Base interactions energy: -199.238 where: short stacking energy: -108.077 Base-Backbone interact. energy: -0.027 local terms energy: -104.498349 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -28.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -264.258997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.258997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.258997 (E_RNA) where: Base-Base interactions energy: -174.230 where: short stacking energy: -85.404 Base-Backbone interact. energy: -0.101 local terms energy: -89.927841 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -15.800 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: 5, replica: 7 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -222.973384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.973384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.973384 (E_RNA) where: Base-Base interactions energy: -137.592 where: short stacking energy: -85.787 Base-Backbone interact. energy: 1.711 local terms energy: -87.092314 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -15.756 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: 6, replica: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -197.465159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.465159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.465159 (E_RNA) where: Base-Base interactions energy: -105.622 where: short stacking energy: -58.713 Base-Backbone interact. energy: -0.408 local terms energy: -91.435418 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -11.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -189.181653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.181653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.181653 (E_RNA) where: Base-Base interactions energy: -106.597 where: short stacking energy: -60.275 Base-Backbone interact. energy: -0.243 local terms energy: -82.341503 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -11.332 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: 1 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -122.056768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.056768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.056768 (E_RNA) where: Base-Base interactions energy: -42.913 where: short stacking energy: -42.913 Base-Backbone interact. energy: -0.023 local terms energy: -79.120800 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -18.802 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -6.251 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: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -128.036315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.036315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.036315 (E_RNA) where: Base-Base interactions energy: -62.559 where: short stacking energy: -48.329 Base-Backbone interact. energy: -2.225 local terms energy: -63.251606 where: bonds (distance) C4'-P energy: -9.092 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: -6.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -105.785662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.785662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.785662 (E_RNA) where: Base-Base interactions energy: -44.475 where: short stacking energy: -37.515 Base-Backbone interact. energy: -0.472 local terms energy: -60.838887 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -12.449 flat angles P-C4'-P energy: -6.165 tors. eta vs tors. theta energy: -8.731 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: 1, replica: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -327.773742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.773742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.773742 (E_RNA) where: Base-Base interactions energy: -219.902 where: short stacking energy: -98.356 Base-Backbone interact. energy: -0.797 local terms energy: -107.075230 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -26.806 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: 6 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -306.852572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.852572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.852572 (E_RNA) where: Base-Base interactions energy: -207.463 where: short stacking energy: -112.037 Base-Backbone interact. energy: -0.009 local terms energy: -99.380628 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -11.697 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -28.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -325.888910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.888910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.888910 (E_RNA) where: Base-Base interactions energy: -227.120 where: short stacking energy: -104.346 Base-Backbone interact. energy: -0.604 local terms energy: -98.165292 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -13.105 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -15.376 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: 4, replica: 9 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -266.240387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.240387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.240387 (E_RNA) where: Base-Base interactions energy: -166.153 where: short stacking energy: -91.211 Base-Backbone interact. energy: -0.598 local terms energy: -99.489663 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -22.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -204.806921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.806921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.806921 (E_RNA) where: Base-Base interactions energy: -128.056 where: short stacking energy: -75.316 Base-Backbone interact. energy: -0.385 local terms energy: -76.366139 where: bonds (distance) C4'-P energy: -13.586 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -10.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -204.221078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.221078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.221078 (E_RNA) where: Base-Base interactions energy: -126.601 where: short stacking energy: -75.867 Base-Backbone interact. energy: -0.365 local terms energy: -77.255112 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -7.255 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: 7, replica: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -193.462941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.462941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.462941 (E_RNA) where: Base-Base interactions energy: -115.630 where: short stacking energy: -62.691 Base-Backbone interact. energy: -0.935 local terms energy: -76.898301 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -6.644 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: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -112.599599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.599599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.599599 (E_RNA) where: Base-Base interactions energy: -41.778 where: short stacking energy: -39.980 Base-Backbone interact. energy: -2.186 local terms energy: -68.635521 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -8.435 tors. eta vs tors. theta energy: 0.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -112.591935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.591935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.591935 (E_RNA) where: Base-Base interactions energy: -49.424 where: short stacking energy: -48.020 Base-Backbone interact. energy: -0.276 local terms energy: -62.891643 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -17.901 flat angles C4'-P-C4' energy: -14.518 flat angles P-C4'-P energy: -5.692 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: 5 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -113.429003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.429003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.429003 (E_RNA) where: Base-Base interactions energy: -54.014 where: short stacking energy: -34.143 Base-Backbone interact. energy: -0.500 local terms energy: -58.915414 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -14.794 flat angles P-C4'-P energy: -9.233 tors. eta vs tors. theta energy: -0.261 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: 1, replica: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -330.868962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.868962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.868962 (E_RNA) where: Base-Base interactions energy: -217.108 where: short stacking energy: -105.492 Base-Backbone interact. energy: -0.045 local terms energy: -113.716249 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -32.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -305.232087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.232087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.232087 (E_RNA) where: Base-Base interactions energy: -194.697 where: short stacking energy: -92.178 Base-Backbone interact. energy: -0.729 local terms energy: -109.805941 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -27.599 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: 3, replica: 10 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -308.844820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.844820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.844820 (E_RNA) where: Base-Base interactions energy: -200.657 where: short stacking energy: -95.255 Base-Backbone interact. energy: -0.290 local terms energy: -107.897734 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -27.890 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: 4, replica: 9 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -289.361316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.361316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.361316 (E_RNA) where: Base-Base interactions energy: -180.056 where: short stacking energy: -101.003 Base-Backbone interact. energy: -0.639 local terms energy: -108.665739 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -26.695 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: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -209.110493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.110493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.110493 (E_RNA) where: Base-Base interactions energy: -119.058 where: short stacking energy: -69.360 Base-Backbone interact. energy: -0.138 local terms energy: -89.914519 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -16.030 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -15.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -205.456153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.456153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.456153 (E_RNA) where: Base-Base interactions energy: -122.273 where: short stacking energy: -63.855 Base-Backbone interact. energy: 0.292 local terms energy: -83.475402 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -13.578 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: 7, replica: 4 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -204.211613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.211613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.211613 (E_RNA) where: Base-Base interactions energy: -119.940 where: short stacking energy: -73.177 Base-Backbone interact. energy: -0.259 local terms energy: -84.012486 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -15.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -123.707919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.707919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.707919 (E_RNA) where: Base-Base interactions energy: -51.739 where: short stacking energy: -51.739 Base-Backbone interact. energy: -0.236 local terms energy: -71.732300 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -21.160 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -4.838 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: 9, replica: 1 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -117.167395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.167395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.167395 (E_RNA) where: Base-Base interactions energy: -46.788 where: short stacking energy: -45.325 Base-Backbone interact. energy: 0.542 local terms energy: -70.920988 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -3.120 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: 10, replica: 5 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -111.701400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.701400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.701400 (E_RNA) where: Base-Base interactions energy: -53.722 where: short stacking energy: -39.370 Base-Backbone interact. energy: -1.403 local terms energy: -56.576825 where: bonds (distance) C4'-P energy: -13.850 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -14.756 flat angles P-C4'-P energy: -10.720 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: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -332.090295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.090295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.090295 (E_RNA) where: Base-Base interactions energy: -217.432 where: short stacking energy: -106.018 Base-Backbone interact. energy: -0.180 local terms energy: -114.478822 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -32.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -316.161967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.161967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.161967 (E_RNA) where: Base-Base interactions energy: -209.806 where: short stacking energy: -100.191 Base-Backbone interact. energy: -0.651 local terms energy: -105.704872 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -25.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -296.343622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.343622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.343622 (E_RNA) where: Base-Base interactions energy: -187.743 where: short stacking energy: -102.098 Base-Backbone interact. energy: -0.175 local terms energy: -108.425807 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -28.750 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: 9 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -292.304692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.304692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.304692 (E_RNA) where: Base-Base interactions energy: -192.434 where: short stacking energy: -96.392 Base-Backbone interact. energy: -0.226 local terms energy: -99.643983 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -23.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -219.060016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.060016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.060016 (E_RNA) where: Base-Base interactions energy: -126.980 where: short stacking energy: -70.872 Base-Backbone interact. energy: -2.433 local terms energy: -89.647251 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -11.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -194.848055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.848055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.848055 (E_RNA) where: Base-Base interactions energy: -115.495 where: short stacking energy: -66.740 Base-Backbone interact. energy: -0.126 local terms energy: -79.227301 where: bonds (distance) C4'-P energy: -13.068 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -15.121 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -13.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -193.821059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.821059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.821059 (E_RNA) where: Base-Base interactions energy: -110.504 where: short stacking energy: -60.357 Base-Backbone interact. energy: -0.149 local terms energy: -83.168188 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -9.301 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: 8, replica: 1 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -117.537053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.537053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.537053 (E_RNA) where: Base-Base interactions energy: -53.281 where: short stacking energy: -41.305 Base-Backbone interact. energy: -1.190 local terms energy: -63.065770 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -14.225 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: 0.672 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: 9, replica: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -129.312577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.312577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.312577 (E_RNA) where: Base-Base interactions energy: -55.804 where: short stacking energy: -49.355 Base-Backbone interact. energy: -0.744 local terms energy: -72.764784 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -15.510 flat angles P-C4'-P energy: -8.386 tors. eta vs tors. theta energy: -8.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -111.466500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.466500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.466500 (E_RNA) where: Base-Base interactions energy: -36.993 where: short stacking energy: -33.063 Base-Backbone interact. energy: -1.216 local terms energy: -73.256970 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -16.297 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -2.334 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: 1, replica: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -321.570391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.570391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.570391 (E_RNA) where: Base-Base interactions energy: -215.174 where: short stacking energy: -98.776 Base-Backbone interact. energy: -0.660 local terms energy: -105.735845 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -23.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -327.894590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.894590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.894590 (E_RNA) where: Base-Base interactions energy: -213.234 where: short stacking energy: -101.402 Base-Backbone interact. energy: -0.702 local terms energy: -113.958102 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -29.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -277.971632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.971632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.971632 (E_RNA) where: Base-Base interactions energy: -180.742 where: short stacking energy: -91.898 Base-Backbone interact. energy: -0.658 local terms energy: -96.572177 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -23.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -291.680692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.680692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.680692 (E_RNA) where: Base-Base interactions energy: -186.131 where: short stacking energy: -98.119 Base-Backbone interact. energy: -1.409 local terms energy: -104.141053 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -26.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -216.156846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.156846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.156846 (E_RNA) where: Base-Base interactions energy: -124.982 where: short stacking energy: -79.403 Base-Backbone interact. energy: -1.099 local terms energy: -90.075257 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -16.115 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -23.000 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: 242 Temperature: 1.150000 Total energy: -210.960916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.960916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.960916 (E_RNA) where: Base-Base interactions energy: -120.859 where: short stacking energy: -71.122 Base-Backbone interact. energy: -1.508 local terms energy: -88.594383 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -20.732 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -14.342 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: 7, replica: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -179.978278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.978278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.978278 (E_RNA) where: Base-Base interactions energy: -106.356 where: short stacking energy: -55.093 Base-Backbone interact. energy: -0.110 local terms energy: -73.511945 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -13.539 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -8.687 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: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -117.356172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.356172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.356172 (E_RNA) where: Base-Base interactions energy: -50.545 where: short stacking energy: -42.415 Base-Backbone interact. energy: -0.520 local terms energy: -66.290469 where: bonds (distance) C4'-P energy: -14.535 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -0.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -114.351224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.351224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.351224 (E_RNA) where: Base-Base interactions energy: -44.263 where: short stacking energy: -44.076 Base-Backbone interact. energy: 0.136 local terms energy: -70.223676 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -12.232 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: 10, replica: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -120.709758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.709758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.709758 (E_RNA) where: Base-Base interactions energy: -47.389 where: short stacking energy: -47.389 Base-Backbone interact. energy: -0.087 local terms energy: -73.233647 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -8.626 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: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -332.721696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.721696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.721696 (E_RNA) where: Base-Base interactions energy: -224.150 where: short stacking energy: -103.880 Base-Backbone interact. energy: 1.044 local terms energy: -109.615862 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -24.480 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: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -332.027714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.027714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.027714 (E_RNA) where: Base-Base interactions energy: -217.581 where: short stacking energy: -99.538 Base-Backbone interact. energy: -0.685 local terms energy: -113.762026 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -33.168 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: 3, replica: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -300.691966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.691966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.691966 (E_RNA) where: Base-Base interactions energy: -193.882 where: short stacking energy: -98.797 Base-Backbone interact. energy: -0.669 local terms energy: -106.141384 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -31.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -285.457814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.457814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.457814 (E_RNA) where: Base-Base interactions energy: -172.857 where: short stacking energy: -88.709 Base-Backbone interact. energy: -0.365 local terms energy: -112.236130 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -27.784 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: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -205.709506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.709506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.709506 (E_RNA) where: Base-Base interactions energy: -116.624 where: short stacking energy: -62.761 Base-Backbone interact. energy: -0.103 local terms energy: -88.982752 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -10.912 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: 6, replica: 2 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -210.837526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.837526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.837526 (E_RNA) where: Base-Base interactions energy: -119.193 where: short stacking energy: -65.024 Base-Backbone interact. energy: -1.516 local terms energy: -90.128287 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -17.459 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -15.722 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: 7, replica: 7 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -178.524054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.524054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.524054 (E_RNA) where: Base-Base interactions energy: -97.718 where: short stacking energy: -56.182 Base-Backbone interact. energy: -1.089 local terms energy: -79.716879 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -16.329 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -9.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -124.023239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.023239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.023239 (E_RNA) where: Base-Base interactions energy: -51.020 where: short stacking energy: -50.900 Base-Backbone interact. energy: -0.512 local terms energy: -72.491313 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -3.807 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: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -117.712451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.712451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.712451 (E_RNA) where: Base-Base interactions energy: -44.448 where: short stacking energy: -41.679 Base-Backbone interact. energy: 1.032 local terms energy: -74.296842 where: bonds (distance) C4'-P energy: -14.853 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -4.925 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: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -107.968259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.968259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.968259 (E_RNA) where: Base-Base interactions energy: -38.021 where: short stacking energy: -34.522 Base-Backbone interact. energy: -0.134 local terms energy: -69.812844 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: -3.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -325.706577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.706577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.706577 (E_RNA) where: Base-Base interactions energy: -216.892 where: short stacking energy: -105.395 Base-Backbone interact. energy: -0.020 local terms energy: -108.794705 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -30.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -307.392984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.392984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.392984 (E_RNA) where: Base-Base interactions energy: -217.920 where: short stacking energy: -94.679 Base-Backbone interact. energy: -0.330 local terms energy: -89.143115 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -9.033 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: 3, replica: 9 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -298.269753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.269753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.269753 (E_RNA) where: Base-Base interactions energy: -184.477 where: short stacking energy: -103.099 Base-Backbone interact. energy: -0.132 local terms energy: -113.660409 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -29.991 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: 4, replica: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -276.749320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.749320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.749320 (E_RNA) where: Base-Base interactions energy: -175.193 where: short stacking energy: -99.589 Base-Backbone interact. energy: -0.595 local terms energy: -100.960790 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -30.002 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: 5, replica: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -225.343036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.343036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.343036 (E_RNA) where: Base-Base interactions energy: -144.885 where: short stacking energy: -70.440 Base-Backbone interact. energy: -1.253 local terms energy: -79.204825 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -18.861 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -10.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -210.347872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.347872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.347872 (E_RNA) where: Base-Base interactions energy: -127.123 where: short stacking energy: -70.711 Base-Backbone interact. energy: -0.292 local terms energy: -82.932498 where: bonds (distance) C4'-P energy: -13.347 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -18.429 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -18.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -178.008694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.008694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.008694 (E_RNA) where: Base-Base interactions energy: -104.607 where: short stacking energy: -53.212 Base-Backbone interact. energy: -2.580 local terms energy: -70.822207 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -14.002 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -3.803 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: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -122.249214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.249214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.249214 (E_RNA) where: Base-Base interactions energy: -47.546 where: short stacking energy: -42.813 Base-Backbone interact. energy: 0.317 local terms energy: -75.019751 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -16.468 flat angles C4'-P-C4' energy: -17.233 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -7.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -119.976986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.976986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.976986 (E_RNA) where: Base-Base interactions energy: -50.404 where: short stacking energy: -43.919 Base-Backbone interact. energy: -0.101 local terms energy: -69.472386 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -15.571 flat angles C4'-P-C4' energy: -12.632 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -8.277 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: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -111.142663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.142663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.142663 (E_RNA) where: Base-Base interactions energy: -48.744 where: short stacking energy: -48.744 Base-Backbone interact. energy: -0.231 local terms energy: -62.167996 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -12.025 flat angles P-C4'-P energy: -7.215 tors. eta vs tors. theta energy: -3.144 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: 1, replica: 3 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -335.680643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.680643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.680643 (E_RNA) where: Base-Base interactions energy: -227.221 where: short stacking energy: -112.190 Base-Backbone interact. energy: -0.379 local terms energy: -108.080720 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -34.143 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: 10 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -323.457033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.457033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.457033 (E_RNA) where: Base-Base interactions energy: -218.354 where: short stacking energy: -105.765 Base-Backbone interact. energy: -1.015 local terms energy: -104.088062 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -26.520 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: 245 Temperature: 1.000000 Total energy: -287.183395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.183395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.183395 (E_RNA) where: Base-Base interactions energy: -175.971 where: short stacking energy: -101.862 Base-Backbone interact. energy: -0.226 local terms energy: -110.986980 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -32.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -263.849985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.849985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.849985 (E_RNA) where: Base-Base interactions energy: -172.670 where: short stacking energy: -92.796 Base-Backbone interact. energy: -0.190 local terms energy: -90.990111 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -20.120 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -21.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -233.970234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.970234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.970234 (E_RNA) where: Base-Base interactions energy: -151.660 where: short stacking energy: -83.080 Base-Backbone interact. energy: 0.634 local terms energy: -82.944302 where: bonds (distance) C4'-P energy: -14.286 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -17.358 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -17.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -194.039816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.039816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.039816 (E_RNA) where: Base-Base interactions energy: -109.167 where: short stacking energy: -65.790 Base-Backbone interact. energy: -0.137 local terms energy: -84.736088 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -9.639 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: 7, replica: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -182.570270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.570270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.570270 (E_RNA) where: Base-Base interactions energy: -105.302 where: short stacking energy: -63.990 Base-Backbone interact. energy: -0.463 local terms energy: -76.804578 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -6.127 tors. eta vs tors. theta energy: -12.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -118.178200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.178200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.178200 (E_RNA) where: Base-Base interactions energy: -45.102 where: short stacking energy: -44.633 Base-Backbone interact. energy: -0.138 local terms energy: -72.939147 where: bonds (distance) C4'-P energy: -14.708 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: -9.742 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: 9, replica: 5 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -122.382334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.382334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.382334 (E_RNA) where: Base-Base interactions energy: -50.519 where: short stacking energy: -47.025 Base-Backbone interact. energy: -0.589 local terms energy: -71.274860 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -4.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -110.821110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.821110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.821110 (E_RNA) where: Base-Base interactions energy: -49.077 where: short stacking energy: -46.282 Base-Backbone interact. energy: -1.143 local terms energy: -60.600393 where: bonds (distance) C4'-P energy: -13.366 bonds (distance) P-C4' energy: -14.366 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -4.622 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: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -330.061561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.061561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.061561 (E_RNA) where: Base-Base interactions energy: -221.550 where: short stacking energy: -108.947 Base-Backbone interact. energy: -0.007 local terms energy: -108.504086 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -32.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -320.783529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.783529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.783529 (E_RNA) where: Base-Base interactions energy: -221.136 where: short stacking energy: -96.247 Base-Backbone interact. energy: -1.191 local terms energy: -98.456006 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -23.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -287.874234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.874234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.874234 (E_RNA) where: Base-Base interactions energy: -186.065 where: short stacking energy: -92.293 Base-Backbone interact. energy: -0.007 local terms energy: -101.801720 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -27.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -265.528121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.528121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.528121 (E_RNA) where: Base-Base interactions energy: -165.383 where: short stacking energy: -78.633 Base-Backbone interact. energy: -0.583 local terms energy: -99.562053 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -17.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -232.000307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.000307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.000307 (E_RNA) where: Base-Base interactions energy: -140.493 where: short stacking energy: -71.138 Base-Backbone interact. energy: -0.371 local terms energy: -91.136388 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -17.235 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: 6, replica: 4 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -206.554485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.554485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.554485 (E_RNA) where: Base-Base interactions energy: -113.797 where: short stacking energy: -70.620 Base-Backbone interact. energy: -0.634 local terms energy: -92.123282 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -15.914 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: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -133.468792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.468792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.468792 (E_RNA) where: Base-Base interactions energy: -52.525 where: short stacking energy: -51.848 Base-Backbone interact. energy: -0.163 local terms energy: -80.780755 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -15.446 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -9.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -214.472811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.472811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.472811 (E_RNA) where: Base-Base interactions energy: -126.845 where: short stacking energy: -72.208 Base-Backbone interact. energy: 0.991 local terms energy: -88.618084 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -18.021 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: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -120.833181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.833181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.833181 (E_RNA) where: Base-Base interactions energy: -63.581 where: short stacking energy: -51.236 Base-Backbone interact. energy: -1.101 local terms energy: -56.151718 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -17.133 flat angles C4'-P-C4' energy: -10.315 flat angles P-C4'-P energy: -11.319 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: 10, replica: 5 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -121.761878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.761878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.761878 (E_RNA) where: Base-Base interactions energy: -54.199 where: short stacking energy: -40.860 Base-Backbone interact. energy: -0.261 local terms energy: -67.302125 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -12.562 flat angles C4'-P-C4' energy: -16.031 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -5.232 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: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -332.435413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.435413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.435413 (E_RNA) where: Base-Base interactions energy: -216.336 where: short stacking energy: -107.691 Base-Backbone interact. energy: -0.988 local terms energy: -115.111544 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -31.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -289.329810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.329810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.329810 (E_RNA) where: Base-Base interactions energy: -188.868 where: short stacking energy: -95.271 Base-Backbone interact. energy: -0.822 local terms energy: -99.640704 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -19.292 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -24.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -318.503802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.503802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.503802 (E_RNA) where: Base-Base interactions energy: -213.477 where: short stacking energy: -98.633 Base-Backbone interact. energy: -0.830 local terms energy: -104.196025 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -22.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -286.435464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.435464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.435464 (E_RNA) where: Base-Base interactions energy: -187.772 where: short stacking energy: -84.174 Base-Backbone interact. energy: -0.027 local terms energy: -98.636407 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -25.988 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: 247 Temperature: 1.100000 Total energy: -227.649225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.649225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.649225 (E_RNA) where: Base-Base interactions energy: -132.599 where: short stacking energy: -84.771 Base-Backbone interact. energy: -0.287 local terms energy: -94.763237 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -23.729 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: 6, replica: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -145.737792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.737792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.737792 (E_RNA) where: Base-Base interactions energy: -71.688 where: short stacking energy: -60.952 Base-Backbone interact. energy: 0.162 local terms energy: -74.212331 where: bonds (distance) C4'-P energy: -13.390 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -11.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -194.955868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.955868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.955868 (E_RNA) where: Base-Base interactions energy: -120.317 where: short stacking energy: -74.858 Base-Backbone interact. energy: -0.151 local terms energy: -74.488418 where: bonds (distance) C4'-P energy: -11.495 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -14.850 flat angles P-C4'-P energy: -15.634 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: 7 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -174.350345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.350345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.350345 (E_RNA) where: Base-Base interactions energy: -111.459 where: short stacking energy: -52.871 Base-Backbone interact. energy: -0.168 local terms energy: -62.723120 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -12.807 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -7.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -106.913623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.913623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.913623 (E_RNA) where: Base-Base interactions energy: -39.201 where: short stacking energy: -29.460 Base-Backbone interact. energy: -0.642 local terms energy: -67.070685 where: bonds (distance) C4'-P energy: -15.152 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -15.221 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: 2.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -96.885086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.885086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.885086 (E_RNA) where: Base-Base interactions energy: -38.361 where: short stacking energy: -35.137 Base-Backbone interact. energy: 0.488 local terms energy: -59.011314 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -14.867 flat angles P-C4'-P energy: -8.798 tors. eta vs tors. theta energy: 3.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -333.582261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.582261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.582261 (E_RNA) where: Base-Base interactions energy: -217.163 where: short stacking energy: -107.721 Base-Backbone interact. energy: -0.386 local terms energy: -116.033496 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -32.255 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: 9 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -291.136019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.136019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.136019 (E_RNA) where: Base-Base interactions energy: -179.734 where: short stacking energy: -90.607 Base-Backbone interact. energy: -0.001 local terms energy: -111.400999 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -28.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -310.085955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.085955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.085955 (E_RNA) where: Base-Base interactions energy: -204.167 where: short stacking energy: -103.400 Base-Backbone interact. energy: -0.566 local terms energy: -105.352507 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -26.067 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: 4, replica: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -284.947407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.947407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.947407 (E_RNA) where: Base-Base interactions energy: -187.341 where: short stacking energy: -96.389 Base-Backbone interact. energy: -0.062 local terms energy: -97.543715 where: bonds (distance) C4'-P energy: -11.943 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -30.628 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: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -192.298857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.298857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.298857 (E_RNA) where: Base-Base interactions energy: -103.940 where: short stacking energy: -54.672 Base-Backbone interact. energy: -0.336 local terms energy: -88.023459 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -10.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -151.273184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.273184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.273184 (E_RNA) where: Base-Base interactions energy: -66.645 where: short stacking energy: -55.468 Base-Backbone interact. energy: -0.014 local terms energy: -84.614013 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -17.893 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -13.757 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: 248 Temperature: 1.200000 Total energy: -190.217521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.217521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.217521 (E_RNA) where: Base-Base interactions energy: -106.915 where: short stacking energy: -62.411 Base-Backbone interact. energy: -0.368 local terms energy: -82.934887 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -17.241 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -12.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -201.210989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.210989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.210989 (E_RNA) where: Base-Base interactions energy: -124.189 where: short stacking energy: -71.652 Base-Backbone interact. energy: -0.271 local terms energy: -76.751288 where: bonds (distance) C4'-P energy: -8.383 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -20.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -145.130126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.130126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.130126 (E_RNA) where: Base-Base interactions energy: -82.001 where: short stacking energy: -31.533 Base-Backbone interact. energy: -0.486 local terms energy: -62.642481 where: bonds (distance) C4'-P energy: -12.905 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -11.910 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -3.683 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: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -111.144226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.144226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.144226 (E_RNA) where: Base-Base interactions energy: -41.219 where: short stacking energy: -33.590 Base-Backbone interact. energy: -0.407 local terms energy: -69.518039 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -16.713 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: 1.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -328.446007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.446007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.446007 (E_RNA) where: Base-Base interactions energy: -216.937 where: short stacking energy: -95.655 Base-Backbone interact. energy: 0.956 local terms energy: -112.465729 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -30.801 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: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -305.953993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.953993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.953993 (E_RNA) where: Base-Base interactions energy: -196.093 where: short stacking energy: -92.973 Base-Backbone interact. energy: -0.310 local terms energy: -109.551234 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -25.914 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: 9 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -291.046659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.046659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.046659 (E_RNA) where: Base-Base interactions energy: -184.384 where: short stacking energy: -101.665 Base-Backbone interact. energy: -0.594 local terms energy: -106.068578 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -30.504 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: 4, replica: 6 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -268.124847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.124847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.124847 (E_RNA) where: Base-Base interactions energy: -167.209 where: short stacking energy: -94.722 Base-Backbone interact. energy: 0.558 local terms energy: -101.474210 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -23.507 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: 5, replica: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -226.500335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.500335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.500335 (E_RNA) where: Base-Base interactions energy: -141.623 where: short stacking energy: -80.013 Base-Backbone interact. energy: -0.416 local terms energy: -84.461278 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -16.978 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -7.368 tors. eta vs tors. theta energy: -20.336 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: 7 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -210.490736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.490736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.490736 (E_RNA) where: Base-Base interactions energy: -124.642 where: short stacking energy: -81.135 Base-Backbone interact. energy: -0.083 local terms energy: -85.765395 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -16.122 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: 7, replica: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -125.596769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.596769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.596769 (E_RNA) where: Base-Base interactions energy: -71.638 where: short stacking energy: -48.229 Base-Backbone interact. energy: -1.096 local terms energy: -52.862709 where: bonds (distance) C4'-P energy: -11.357 bonds (distance) P-C4' energy: -13.470 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -0.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -190.572578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.572578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.572578 (E_RNA) where: Base-Base interactions energy: -111.733 where: short stacking energy: -70.944 Base-Backbone interact. energy: -0.117 local terms energy: -78.722390 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -9.717 tors. eta vs tors. theta energy: -17.115 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: 9, replica: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -110.586208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.586208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.586208 (E_RNA) where: Base-Base interactions energy: -50.049 where: short stacking energy: -38.296 Base-Backbone interact. energy: 0.687 local terms energy: -61.224192 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -15.715 flat angles P-C4'-P energy: -7.546 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: 5 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -95.977817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.977817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.977817 (E_RNA) where: Base-Base interactions energy: -39.335 where: short stacking energy: -30.842 Base-Backbone interact. energy: -0.615 local terms energy: -56.028460 where: bonds (distance) C4'-P energy: -13.862 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -10.142 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: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -339.051475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.051475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.051475 (E_RNA) where: Base-Base interactions energy: -222.797 where: short stacking energy: -110.318 Base-Backbone interact. energy: -0.080 local terms energy: -116.174570 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -33.715 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: 10 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -299.397808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.397808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.397808 (E_RNA) where: Base-Base interactions energy: -204.592 where: short stacking energy: -94.701 Base-Backbone interact. energy: -0.988 local terms energy: -93.817847 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -14.291 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -25.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -274.274616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.274616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.274616 (E_RNA) where: Base-Base interactions energy: -171.342 where: short stacking energy: -87.826 Base-Backbone interact. energy: -0.079 local terms energy: -102.853489 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -23.858 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: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -256.982357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.982357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.982357 (E_RNA) where: Base-Base interactions energy: -156.666 where: short stacking energy: -80.801 Base-Backbone interact. energy: -0.547 local terms energy: -99.769509 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -22.030 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: 5, replica: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -231.663313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.663313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.663313 (E_RNA) where: Base-Base interactions energy: -140.178 where: short stacking energy: -73.203 Base-Backbone interact. energy: -0.644 local terms energy: -90.841974 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -16.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -204.543196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.543196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.543196 (E_RNA) where: Base-Base interactions energy: -121.679 where: short stacking energy: -70.481 Base-Backbone interact. energy: 0.877 local terms energy: -83.740774 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -17.472 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -10.320 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: 4 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -182.086437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.086437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.086437 (E_RNA) where: Base-Base interactions energy: -103.774 where: short stacking energy: -61.768 Base-Backbone interact. energy: -0.047 local terms energy: -78.265229 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -9.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -117.815720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.815720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.815720 (E_RNA) where: Base-Base interactions energy: -43.512 where: short stacking energy: -42.388 Base-Backbone interact. energy: -0.257 local terms energy: -74.046889 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -19.106 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -6.148 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: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -110.233073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.233073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.233073 (E_RNA) where: Base-Base interactions energy: -45.072 where: short stacking energy: -41.682 Base-Backbone interact. energy: -0.403 local terms energy: -64.758130 where: bonds (distance) C4'-P energy: -11.594 bonds (distance) P-C4' energy: -16.115 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -5.011 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: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -104.335430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.335430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.335430 (E_RNA) where: Base-Base interactions energy: -42.296 where: short stacking energy: -29.631 Base-Backbone interact. energy: -0.227 local terms energy: -61.812303 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -14.210 flat angles C4'-P-C4' energy: -13.861 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -0.923 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: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -330.904102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.904102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.904102 (E_RNA) where: Base-Base interactions energy: -216.160 where: short stacking energy: -107.566 Base-Backbone interact. energy: -0.028 local terms energy: -114.715879 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -30.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -294.581311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.581311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.581311 (E_RNA) where: Base-Base interactions energy: -194.979 where: short stacking energy: -91.184 Base-Backbone interact. energy: -0.527 local terms energy: -99.075904 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -23.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -287.410962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.410962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.410962 (E_RNA) where: Base-Base interactions energy: -175.244 where: short stacking energy: -101.859 Base-Backbone interact. energy: -0.041 local terms energy: -112.125922 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -29.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -241.406854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.406854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.406854 (E_RNA) where: Base-Base interactions energy: -153.272 where: short stacking energy: -80.230 Base-Backbone interact. energy: 0.076 local terms energy: -88.211312 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -17.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -239.495059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.495059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.495059 (E_RNA) where: Base-Base interactions energy: -147.647 where: short stacking energy: -82.530 Base-Backbone interact. energy: 0.733 local terms energy: -92.581519 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -19.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -210.782164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.782164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.782164 (E_RNA) where: Base-Base interactions energy: -121.655 where: short stacking energy: -66.307 Base-Backbone interact. energy: -1.520 local terms energy: -87.607409 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -15.010 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: 7 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -173.827299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.827299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.827299 (E_RNA) where: Base-Base interactions energy: -95.172 where: short stacking energy: -51.321 Base-Backbone interact. energy: -0.411 local terms energy: -78.243583 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -7.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -132.894667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.894667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.894667 (E_RNA) where: Base-Base interactions energy: -48.062 where: short stacking energy: -48.062 Base-Backbone interact. energy: -0.061 local terms energy: -84.770966 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -9.499 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: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -118.683482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.683482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.683482 (E_RNA) where: Base-Base interactions energy: -45.734 where: short stacking energy: -46.334 Base-Backbone interact. energy: 1.427 local terms energy: -74.376328 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -3.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -109.091813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.091813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.091813 (E_RNA) where: Base-Base interactions energy: -36.606 where: short stacking energy: -35.884 Base-Backbone interact. energy: 0.093 local terms energy: -72.578380 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -11.322 flat angles P-C4'-P energy: -7.733 tors. eta vs tors. theta energy: -8.517 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: 1, replica: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -326.457617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.457617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.457617 (E_RNA) where: Base-Base interactions energy: -210.832 where: short stacking energy: -101.922 Base-Backbone interact. energy: -0.548 local terms energy: -115.076938 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -32.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -319.253446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.253446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.253446 (E_RNA) where: Base-Base interactions energy: -209.207 where: short stacking energy: -108.106 Base-Backbone interact. energy: -0.975 local terms energy: -109.071177 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -21.375 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -28.431 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: 3, replica: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -286.106510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.106510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.106510 (E_RNA) where: Base-Base interactions energy: -180.745 where: short stacking energy: -97.313 Base-Backbone interact. energy: -0.103 local terms energy: -105.259169 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -20.317 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -27.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -250.235891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.235891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.235891 (E_RNA) where: Base-Base interactions energy: -166.230 where: short stacking energy: -80.601 Base-Backbone interact. energy: -0.701 local terms energy: -83.304923 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -14.125 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -14.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -265.182607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.182607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.182607 (E_RNA) where: Base-Base interactions energy: -168.916 where: short stacking energy: -84.073 Base-Backbone interact. energy: -0.089 local terms energy: -96.177370 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -20.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -212.526232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.526232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.526232 (E_RNA) where: Base-Base interactions energy: -131.612 where: short stacking energy: -83.611 Base-Backbone interact. energy: -0.325 local terms energy: -80.589902 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -11.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -220.689673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.689673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.689673 (E_RNA) where: Base-Base interactions energy: -132.741 where: short stacking energy: -80.601 Base-Backbone interact. energy: -1.710 local terms energy: -86.239243 where: bonds (distance) C4'-P energy: -12.837 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -22.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -133.648132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.648132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.648132 (E_RNA) where: Base-Base interactions energy: -71.921 where: short stacking energy: -55.534 Base-Backbone interact. energy: -0.050 local terms energy: -61.676601 where: bonds (distance) C4'-P energy: -4.564 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -10.425 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: 9, replica: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -124.785182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.785182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.785182 (E_RNA) where: Base-Base interactions energy: -46.117 where: short stacking energy: -46.117 Base-Backbone interact. energy: -0.493 local terms energy: -78.175617 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -13.062 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -14.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -102.936398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.936398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.936398 (E_RNA) where: Base-Base interactions energy: -53.131 where: short stacking energy: -35.921 Base-Backbone interact. energy: -0.679 local terms energy: -49.125903 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -10.355 flat angles C4'-P-C4' energy: -17.200 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: 4.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -330.828823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.828823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.828823 (E_RNA) where: Base-Base interactions energy: -216.642 where: short stacking energy: -108.568 Base-Backbone interact. energy: 0.943 local terms energy: -115.129777 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -34.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -309.232429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.232429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.232429 (E_RNA) where: Base-Base interactions energy: -198.379 where: short stacking energy: -91.843 Base-Backbone interact. energy: -0.374 local terms energy: -110.479451 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -28.371 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: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -301.044565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.044565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.044565 (E_RNA) where: Base-Base interactions energy: -192.580 where: short stacking energy: -102.810 Base-Backbone interact. energy: -0.009 local terms energy: -108.454794 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -29.802 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: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -284.188275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.188275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.188275 (E_RNA) where: Base-Base interactions energy: -189.158 where: short stacking energy: -97.074 Base-Backbone interact. energy: -0.567 local terms energy: -94.463026 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -13.400 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -24.235 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: 2 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -243.265601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.265601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.265601 (E_RNA) where: Base-Base interactions energy: -162.413 where: short stacking energy: -75.216 Base-Backbone interact. energy: -0.149 local terms energy: -80.703512 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -17.046 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -15.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -197.822032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.822032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.822032 (E_RNA) where: Base-Base interactions energy: -126.846 where: short stacking energy: -69.667 Base-Backbone interact. energy: -0.396 local terms energy: -70.580470 where: bonds (distance) C4'-P energy: -12.086 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -14.851 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -13.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -188.663675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.663675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.663675 (E_RNA) where: Base-Base interactions energy: -109.350 where: short stacking energy: -73.452 Base-Backbone interact. energy: 0.108 local terms energy: -79.421273 where: bonds (distance) C4'-P energy: -13.861 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -15.780 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -16.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -123.268641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.268641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.268641 (E_RNA) where: Base-Base interactions energy: -44.810 where: short stacking energy: -39.397 Base-Backbone interact. energy: -0.172 local terms energy: -78.286532 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -15.246 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -11.659 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: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -107.037436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.037436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.037436 (E_RNA) where: Base-Base interactions energy: -43.602 where: short stacking energy: -42.513 Base-Backbone interact. energy: -0.132 local terms energy: -63.303690 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: 1.110 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: 10, replica: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -105.063648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.063648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.063648 (E_RNA) where: Base-Base interactions energy: -45.407 where: short stacking energy: -35.553 Base-Backbone interact. energy: -0.997 local terms energy: -58.660107 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -13.361 flat angles P-C4'-P energy: -9.917 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: 1, replica: 3 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -328.906325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.906325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.906325 (E_RNA) where: Base-Base interactions energy: -215.205 where: short stacking energy: -103.420 Base-Backbone interact. energy: -0.003 local terms energy: -113.698344 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -32.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -318.016455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.016455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.016455 (E_RNA) where: Base-Base interactions energy: -214.879 where: short stacking energy: -99.966 Base-Backbone interact. energy: 1.244 local terms energy: -104.380882 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -25.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -292.450134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.450134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.450134 (E_RNA) where: Base-Base interactions energy: -188.653 where: short stacking energy: -90.262 Base-Backbone interact. energy: -0.137 local terms energy: -103.659484 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -28.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -275.993993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.993993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.993993 (E_RNA) where: Base-Base interactions energy: -167.153 where: short stacking energy: -95.794 Base-Backbone interact. energy: -0.384 local terms energy: -108.456637 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -27.757 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: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -219.659048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.659048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.659048 (E_RNA) where: Base-Base interactions energy: -125.476 where: short stacking energy: -72.321 Base-Backbone interact. energy: -0.892 local terms energy: -93.291543 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -17.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -194.033511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.033511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.033511 (E_RNA) where: Base-Base interactions energy: -117.773 where: short stacking energy: -65.551 Base-Backbone interact. energy: 0.293 local terms energy: -76.553113 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -14.053 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -12.724 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: 7, replica: 7 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -189.846992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.846992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.846992 (E_RNA) where: Base-Base interactions energy: -113.929 where: short stacking energy: -48.796 Base-Backbone interact. energy: -0.503 local terms energy: -75.414986 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -17.288 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -10.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -139.112604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.112604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.112604 (E_RNA) where: Base-Base interactions energy: -68.845 where: short stacking energy: -63.933 Base-Backbone interact. energy: 0.001 local terms energy: -70.268093 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -10.701 flat angles P-C4'-P energy: -5.338 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: 254 Temperature: 1.300000 Total energy: -134.953258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.953258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.953258 (E_RNA) where: Base-Base interactions energy: -73.069 where: short stacking energy: -45.509 Base-Backbone interact. energy: -0.200 local terms energy: -61.684172 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -14.800 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -0.636 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: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -115.722724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.722724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.722724 (E_RNA) where: Base-Base interactions energy: -45.136 where: short stacking energy: -42.199 Base-Backbone interact. energy: -0.099 local terms energy: -70.487903 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: 0.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -326.867848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.867848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.867848 (E_RNA) where: Base-Base interactions energy: -225.074 where: short stacking energy: -111.894 Base-Backbone interact. energy: -0.008 local terms energy: -101.785671 where: bonds (distance) C4'-P energy: -10.253 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -32.281 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: 6 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -289.447469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.447469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.447469 (E_RNA) where: Base-Base interactions energy: -188.096 where: short stacking energy: -87.519 Base-Backbone interact. energy: -0.377 local terms energy: -100.973970 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -21.987 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: 3, replica: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -309.044029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.044029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.044029 (E_RNA) where: Base-Base interactions energy: -211.184 where: short stacking energy: -95.798 Base-Backbone interact. energy: -0.826 local terms energy: -97.033806 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -25.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -282.643217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.643217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.643217 (E_RNA) where: Base-Base interactions energy: -179.573 where: short stacking energy: -87.688 Base-Backbone interact. energy: -0.582 local terms energy: -102.487987 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -23.785 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: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -212.318581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.318581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.318581 (E_RNA) where: Base-Base interactions energy: -125.023 where: short stacking energy: -68.524 Base-Backbone interact. energy: -0.177 local terms energy: -87.118372 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -6.731 tors. eta vs tors. theta energy: -14.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -204.683459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.683459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.683459 (E_RNA) where: Base-Base interactions energy: -114.010 where: short stacking energy: -67.838 Base-Backbone interact. energy: -0.063 local terms energy: -90.610853 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -21.224 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -15.394 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: 7, replica: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -202.701819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.701819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.701819 (E_RNA) where: Base-Base interactions energy: -114.121 where: short stacking energy: -63.683 Base-Backbone interact. energy: -0.353 local terms energy: -88.227978 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -10.836 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -18.982 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: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -140.150035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.150035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.150035 (E_RNA) where: Base-Base interactions energy: -78.400 where: short stacking energy: -56.425 Base-Backbone interact. energy: -0.334 local terms energy: -61.416729 where: bonds (distance) C4'-P energy: -11.791 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -15.745 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -5.742 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: 9, replica: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -110.497814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.497814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.497814 (E_RNA) where: Base-Base interactions energy: -59.733 where: short stacking energy: -54.841 Base-Backbone interact. energy: -0.054 local terms energy: -50.710262 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -14.884 flat angles P-C4'-P energy: -1.719 tors. eta vs tors. theta energy: -3.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -99.972203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.972203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.972203 (E_RNA) where: Base-Base interactions energy: -31.881 where: short stacking energy: -29.655 Base-Backbone interact. energy: -0.360 local terms energy: -67.730543 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -11.963 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -1.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -324.309168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.309168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.309168 (E_RNA) where: Base-Base interactions energy: -212.588 where: short stacking energy: -106.408 Base-Backbone interact. energy: -0.004 local terms energy: -111.716933 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -31.486 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: 6 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -292.609462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.609462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.609462 (E_RNA) where: Base-Base interactions energy: -191.233 where: short stacking energy: -87.573 Base-Backbone interact. energy: -0.268 local terms energy: -101.108538 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -22.747 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: 3, replica: 10 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -306.721688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.721688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.721688 (E_RNA) where: Base-Base interactions energy: -206.657 where: short stacking energy: -96.977 Base-Backbone interact. energy: -1.088 local terms energy: -98.976739 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -19.352 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -26.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -273.192310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.192310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.192310 (E_RNA) where: Base-Base interactions energy: -175.738 where: short stacking energy: -92.014 Base-Backbone interact. energy: -0.361 local terms energy: -97.093632 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -21.080 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: 5, replica: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -206.053701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.053701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.053701 (E_RNA) where: Base-Base interactions energy: -117.707 where: short stacking energy: -73.414 Base-Backbone interact. energy: -0.862 local terms energy: -87.484808 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -11.603 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: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -203.839800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.839800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.839800 (E_RNA) where: Base-Base interactions energy: -113.983 where: short stacking energy: -66.678 Base-Backbone interact. energy: 3.870 local terms energy: -93.726882 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -15.578 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -13.642 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: 7 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -187.742477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.742477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.742477 (E_RNA) where: Base-Base interactions energy: -105.435 where: short stacking energy: -63.928 Base-Backbone interact. energy: 0.167 local terms energy: -82.474920 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -15.028 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -12.101 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: 5 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -119.615214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.615214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.615214 (E_RNA) where: Base-Base interactions energy: -58.103 where: short stacking energy: -58.103 Base-Backbone interact. energy: -0.054 local terms energy: -61.458768 where: bonds (distance) C4'-P energy: -12.615 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -11.501 flat angles P-C4'-P energy: -7.652 tors. eta vs tors. theta energy: -11.572 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: 1 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -108.858512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.858512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.858512 (E_RNA) where: Base-Base interactions energy: -41.937 where: short stacking energy: -37.882 Base-Backbone interact. energy: -0.760 local terms energy: -66.161104 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -14.512 flat angles P-C4'-P energy: -10.303 tors. eta vs tors. theta energy: -4.511 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: 10, replica: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -96.885357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.885357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.885357 (E_RNA) where: Base-Base interactions energy: -32.184 where: short stacking energy: -30.657 Base-Backbone interact. energy: 0.136 local terms energy: -64.837487 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -13.030 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -3.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -330.322294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.322294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.322294 (E_RNA) where: Base-Base interactions energy: -219.600 where: short stacking energy: -111.748 Base-Backbone interact. energy: -0.080 local terms energy: -110.642427 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -32.255 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: 10 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -309.005793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.005793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.005793 (E_RNA) where: Base-Base interactions energy: -204.752 where: short stacking energy: -94.486 Base-Backbone interact. energy: -0.193 local terms energy: -104.060504 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -26.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -290.114880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.114880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.114880 (E_RNA) where: Base-Base interactions energy: -191.130 where: short stacking energy: -93.897 Base-Backbone interact. energy: -0.092 local terms energy: -98.893121 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -13.932 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: 4, replica: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -300.252688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.252688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.252688 (E_RNA) where: Base-Base interactions energy: -190.905 where: short stacking energy: -106.053 Base-Backbone interact. energy: -1.131 local terms energy: -108.216536 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -17.652 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: 5, replica: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -211.263315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.263315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.263315 (E_RNA) where: Base-Base interactions energy: -125.605 where: short stacking energy: -75.891 Base-Backbone interact. energy: -0.229 local terms energy: -85.428792 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -12.840 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: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -207.239283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.239283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.239283 (E_RNA) where: Base-Base interactions energy: -121.340 where: short stacking energy: -68.156 Base-Backbone interact. energy: 0.246 local terms energy: -86.145764 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -16.975 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: 7 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -191.468302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.468302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.468302 (E_RNA) where: Base-Base interactions energy: -114.053 where: short stacking energy: -70.405 Base-Backbone interact. energy: -0.724 local terms energy: -76.691406 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: -11.782 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: 8, replica: 1 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -118.038609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.038609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.038609 (E_RNA) where: Base-Base interactions energy: -52.267 where: short stacking energy: -46.386 Base-Backbone interact. energy: -0.198 local terms energy: -65.573500 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -12.607 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -4.528 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: 5 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -130.799700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.799700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.799700 (E_RNA) where: Base-Base interactions energy: -62.698 where: short stacking energy: -46.388 Base-Backbone interact. energy: -0.129 local terms energy: -67.972651 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -15.124 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -0.504 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: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -111.318389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.318389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.318389 (E_RNA) where: Base-Base interactions energy: -50.699 where: short stacking energy: -42.236 Base-Backbone interact. energy: 0.447 local terms energy: -61.065974 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -17.708 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -7.906 tors. eta vs tors. theta energy: 0.701 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: 1, replica: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -326.263691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.263691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.263691 (E_RNA) where: Base-Base interactions energy: -215.945 where: short stacking energy: -104.067 Base-Backbone interact. energy: -0.102 local terms energy: -110.216245 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -309.514226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.514226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.514226 (E_RNA) where: Base-Base interactions energy: -203.878 where: short stacking energy: -91.773 Base-Backbone interact. energy: -0.682 local terms energy: -104.954611 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -21.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -288.321417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.321417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.321417 (E_RNA) where: Base-Base interactions energy: -187.294 where: short stacking energy: -97.477 Base-Backbone interact. energy: -0.183 local terms energy: -100.844786 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -27.278 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: 4, replica: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -298.543298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.543298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.543298 (E_RNA) where: Base-Base interactions energy: -189.353 where: short stacking energy: -95.208 Base-Backbone interact. energy: -0.209 local terms energy: -108.981506 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -28.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -221.946648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.946648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.946648 (E_RNA) where: Base-Base interactions energy: -128.302 where: short stacking energy: -71.831 Base-Backbone interact. energy: -0.711 local terms energy: -92.933352 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -15.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -200.422768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.422768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.422768 (E_RNA) where: Base-Base interactions energy: -112.692 where: short stacking energy: -68.654 Base-Backbone interact. energy: -1.574 local terms energy: -86.156376 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -8.933 tors. eta vs tors. theta energy: -14.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -201.654394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.654394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.654394 (E_RNA) where: Base-Base interactions energy: -108.791 where: short stacking energy: -63.154 Base-Backbone interact. energy: -0.190 local terms energy: -92.673274 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -19.442 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -12.450 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: 8, replica: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -138.451467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.451467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.451467 (E_RNA) where: Base-Base interactions energy: -57.195 where: short stacking energy: -51.259 Base-Backbone interact. energy: -0.706 local terms energy: -80.550385 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -15.575 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -7.157 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: 9, replica: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -102.680315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.680315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.680315 (E_RNA) where: Base-Base interactions energy: -43.801 where: short stacking energy: -38.556 Base-Backbone interact. energy: 1.672 local terms energy: -60.551030 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: 2.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -122.292758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.292758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.292758 (E_RNA) where: Base-Base interactions energy: -48.938 where: short stacking energy: -48.724 Base-Backbone interact. energy: -0.109 local terms energy: -73.245649 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -7.406 tors. eta vs tors. theta energy: -5.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -325.747759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.747759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.747759 (E_RNA) where: Base-Base interactions energy: -211.678 where: short stacking energy: -113.786 Base-Backbone interact. energy: -0.046 local terms energy: -114.024289 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -32.745 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: 10 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -320.416467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.416467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.416467 (E_RNA) where: Base-Base interactions energy: -212.230 where: short stacking energy: -103.907 Base-Backbone interact. energy: 0.840 local terms energy: -109.026544 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -26.947 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: 9 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -272.751929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.751929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.751929 (E_RNA) where: Base-Base interactions energy: -175.297 where: short stacking energy: -88.621 Base-Backbone interact. energy: -0.376 local terms energy: -97.078761 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -18.426 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -24.378 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: 4, replica: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -295.929525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.929525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.929525 (E_RNA) where: Base-Base interactions energy: -192.814 where: short stacking energy: -107.232 Base-Backbone interact. energy: -0.004 local terms energy: -103.111056 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -31.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -223.160790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.160790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.160790 (E_RNA) where: Base-Base interactions energy: -134.989 where: short stacking energy: -83.931 Base-Backbone interact. energy: 0.227 local terms energy: -88.398992 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -19.853 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: 7 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -190.517832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.517832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.517832 (E_RNA) where: Base-Base interactions energy: -110.890 where: short stacking energy: -60.621 Base-Backbone interact. energy: -0.257 local terms energy: -79.370740 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -10.323 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: 7, replica: 2 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -189.901379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.901379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.901379 (E_RNA) where: Base-Base interactions energy: -107.515 where: short stacking energy: -65.434 Base-Backbone interact. energy: -0.722 local terms energy: -81.664820 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -17.863 flat angles C4'-P-C4' energy: -18.042 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -16.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -114.065373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.065373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.065373 (E_RNA) where: Base-Base interactions energy: -38.352 where: short stacking energy: -32.023 Base-Backbone interact. energy: 0.951 local terms energy: -76.664503 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -8.640 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: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -116.569213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.569213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.569213 (E_RNA) where: Base-Base interactions energy: -42.730 where: short stacking energy: -35.968 Base-Backbone interact. energy: -0.741 local terms energy: -73.097657 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -3.503 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: 5 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -113.345196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.345196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.345196 (E_RNA) where: Base-Base interactions energy: -44.322 where: short stacking energy: -43.951 Base-Backbone interact. energy: -0.370 local terms energy: -68.653452 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -8.480 tors. eta vs tors. theta energy: -0.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -325.877192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.877192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.877192 (E_RNA) where: Base-Base interactions energy: -210.728 where: short stacking energy: -105.281 Base-Backbone interact. energy: -0.001 local terms energy: -115.148277 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -31.813 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: 10 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -315.915773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.915773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.915773 (E_RNA) where: Base-Base interactions energy: -204.848 where: short stacking energy: -104.549 Base-Backbone interact. energy: -0.136 local terms energy: -110.931475 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -28.145 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: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -301.794451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.794451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.794451 (E_RNA) where: Base-Base interactions energy: -191.115 where: short stacking energy: -94.171 Base-Backbone interact. energy: -0.127 local terms energy: -110.551854 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -27.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -276.152581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.152581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.152581 (E_RNA) where: Base-Base interactions energy: -175.350 where: short stacking energy: -99.191 Base-Backbone interact. energy: 0.919 local terms energy: -101.721649 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -22.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -206.644556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.644556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.644556 (E_RNA) where: Base-Base interactions energy: -119.135 where: short stacking energy: -66.124 Base-Backbone interact. energy: -1.265 local terms energy: -86.245145 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -13.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -210.518449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.518449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.518449 (E_RNA) where: Base-Base interactions energy: -118.067 where: short stacking energy: -73.457 Base-Backbone interact. energy: -0.283 local terms energy: -92.167684 where: bonds (distance) C4'-P energy: -16.225 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -20.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -197.472051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.472051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.472051 (E_RNA) where: Base-Base interactions energy: -115.790 where: short stacking energy: -70.391 Base-Backbone interact. energy: -0.381 local terms energy: -81.300675 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -14.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -116.464272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.464272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.464272 (E_RNA) where: Base-Base interactions energy: -47.718 where: short stacking energy: -41.153 Base-Backbone interact. energy: -0.548 local terms energy: -68.197729 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: 2.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -125.323019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.323019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.323019 (E_RNA) where: Base-Base interactions energy: -56.518 where: short stacking energy: -55.903 Base-Backbone interact. energy: -0.428 local terms energy: -68.377336 where: bonds (distance) C4'-P energy: -10.371 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -19.103 flat angles P-C4'-P energy: -16.638 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: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -102.775233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.775233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.775233 (E_RNA) where: Base-Base interactions energy: -34.214 where: short stacking energy: -34.214 Base-Backbone interact. energy: -0.245 local terms energy: -68.315602 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -14.081 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -1.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -322.897279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.897279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.897279 (E_RNA) where: Base-Base interactions energy: -206.991 where: short stacking energy: -96.215 Base-Backbone interact. energy: -0.886 local terms energy: -115.020781 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -29.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -308.702178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.702178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.702178 (E_RNA) where: Base-Base interactions energy: -212.699 where: short stacking energy: -102.137 Base-Backbone interact. energy: -0.010 local terms energy: -95.993196 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -14.156 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: -30.803 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: 10 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -295.041291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.041291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.041291 (E_RNA) where: Base-Base interactions energy: -192.795 where: short stacking energy: -100.380 Base-Backbone interact. energy: -0.412 local terms energy: -101.834300 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -30.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -290.368514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.368514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.368514 (E_RNA) where: Base-Base interactions energy: -183.346 where: short stacking energy: -90.956 Base-Backbone interact. energy: -0.389 local terms energy: -106.633742 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -25.222 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: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -226.546342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.546342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.546342 (E_RNA) where: Base-Base interactions energy: -131.616 where: short stacking energy: -77.059 Base-Backbone interact. energy: -0.136 local terms energy: -94.794819 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -19.051 flat angles P-C4'-P energy: -9.832 tors. eta vs tors. theta energy: -23.011 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: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -201.170494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.170494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.170494 (E_RNA) where: Base-Base interactions energy: -122.350 where: short stacking energy: -73.948 Base-Backbone interact. energy: -0.791 local terms energy: -78.029306 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: -10.166 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: 7, replica: 4 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -201.009888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.009888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.009888 (E_RNA) where: Base-Base interactions energy: -112.852 where: short stacking energy: -65.708 Base-Backbone interact. energy: -0.514 local terms energy: -87.643153 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -21.632 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -12.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -162.579370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.579370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.579370 (E_RNA) where: Base-Base interactions energy: -91.343 where: short stacking energy: -53.178 Base-Backbone interact. energy: -1.244 local terms energy: -69.992014 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: -5.092 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: 9, replica: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -105.264921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.264921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.264921 (E_RNA) where: Base-Base interactions energy: -44.906 where: short stacking energy: -38.586 Base-Backbone interact. energy: -1.294 local terms energy: -59.064189 where: bonds (distance) C4'-P energy: -13.826 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -15.113 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -0.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -107.521439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.521439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.521439 (E_RNA) where: Base-Base interactions energy: -39.209 where: short stacking energy: -37.699 Base-Backbone interact. energy: 0.640 local terms energy: -68.951967 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -12.167 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: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -332.521478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.521478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.521478 (E_RNA) where: Base-Base interactions energy: -220.495 where: short stacking energy: -100.899 Base-Backbone interact. energy: -0.298 local terms energy: -111.729283 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -31.789 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: 2, replica: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -312.896959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.896959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.896959 (E_RNA) where: Base-Base interactions energy: -205.680 where: short stacking energy: -111.301 Base-Backbone interact. energy: -0.885 local terms energy: -106.331385 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -32.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -277.082490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.082490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.082490 (E_RNA) where: Base-Base interactions energy: -184.904 where: short stacking energy: -93.688 Base-Backbone interact. energy: -1.039 local terms energy: -91.139179 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -18.465 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -21.582 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: 4, replica: 10 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -293.275473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.275473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.275473 (E_RNA) where: Base-Base interactions energy: -193.580 where: short stacking energy: -96.163 Base-Backbone interact. energy: -0.414 local terms energy: -99.281454 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -23.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -206.228649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.228649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.228649 (E_RNA) where: Base-Base interactions energy: -121.748 where: short stacking energy: -72.633 Base-Backbone interact. energy: -0.158 local terms energy: -84.322675 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -13.920 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: 7 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -199.424424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.424424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.424424 (E_RNA) where: Base-Base interactions energy: -120.865 where: short stacking energy: -71.718 Base-Backbone interact. energy: 0.666 local terms energy: -79.225909 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -13.448 flat angles C4'-P-C4' energy: -19.700 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -13.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -177.675671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.675671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.675671 (E_RNA) where: Base-Base interactions energy: -95.284 where: short stacking energy: -50.461 Base-Backbone interact. energy: -0.157 local terms energy: -82.234581 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -7.696 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: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -192.857817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.857817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.857817 (E_RNA) where: Base-Base interactions energy: -113.642 where: short stacking energy: -62.606 Base-Backbone interact. energy: 3.024 local terms energy: -82.240533 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -10.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -139.757637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.757637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.757637 (E_RNA) where: Base-Base interactions energy: -70.437 where: short stacking energy: -49.962 Base-Backbone interact. energy: -0.581 local terms energy: -68.739669 where: bonds (distance) C4'-P energy: -11.839 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -17.573 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -5.890 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: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -111.311624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.311624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.311624 (E_RNA) where: Base-Base interactions energy: -46.278 where: short stacking energy: -46.278 Base-Backbone interact. energy: -0.327 local terms energy: -64.706889 where: bonds (distance) C4'-P energy: -2.383 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -6.495 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: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -328.699468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.699468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.699468 (E_RNA) where: Base-Base interactions energy: -210.615 where: short stacking energy: -104.844 Base-Backbone interact. energy: -0.164 local terms energy: -117.920564 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -34.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -315.727331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.727331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.727331 (E_RNA) where: Base-Base interactions energy: -209.031 where: short stacking energy: -108.605 Base-Backbone interact. energy: -0.840 local terms energy: -105.855820 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -27.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -303.782148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.782148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.782148 (E_RNA) where: Base-Base interactions energy: -202.504 where: short stacking energy: -96.520 Base-Backbone interact. energy: -0.440 local terms energy: -100.837746 where: bonds (distance) C4'-P energy: -13.365 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -13.578 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: 4, replica: 10 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -289.674175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.674175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.674175 (E_RNA) where: Base-Base interactions energy: -198.924 where: short stacking energy: -87.802 Base-Backbone interact. energy: 1.783 local terms energy: -92.533262 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -21.899 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: 2 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -209.386506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.386506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.386506 (E_RNA) where: Base-Base interactions energy: -126.724 where: short stacking energy: -72.261 Base-Backbone interact. energy: -0.476 local terms energy: -82.186478 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -13.232 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: 6, replica: 7 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -219.049786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.049786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.049786 (E_RNA) where: Base-Base interactions energy: -134.990 where: short stacking energy: -85.468 Base-Backbone interact. energy: -0.317 local terms energy: -83.743309 where: bonds (distance) C4'-P energy: -10.414 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -19.327 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -19.399 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: 7, replica: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -185.348748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.348748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.348748 (E_RNA) where: Base-Base interactions energy: -113.330 where: short stacking energy: -58.916 Base-Backbone interact. energy: 2.706 local terms energy: -74.724618 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -6.747 tors. eta vs tors. theta energy: -9.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -141.220331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.220331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.220331 (E_RNA) where: Base-Base interactions energy: -77.715 where: short stacking energy: -57.930 Base-Backbone interact. energy: -0.375 local terms energy: -63.130499 where: bonds (distance) C4'-P energy: -12.224 bonds (distance) P-C4' energy: -15.538 flat angles C4'-P-C4' energy: -16.748 flat angles P-C4'-P energy: -9.131 tors. eta vs tors. theta energy: -9.490 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: 9, replica: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -158.953628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.953628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.953628 (E_RNA) where: Base-Base interactions energy: -89.815 where: short stacking energy: -52.405 Base-Backbone interact. energy: -0.847 local terms energy: -68.291167 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -15.193 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -4.288 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: 10, replica: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -100.265950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.265950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.265950 (E_RNA) where: Base-Base interactions energy: -33.043 where: short stacking energy: -32.420 Base-Backbone interact. energy: 1.993 local terms energy: -69.216133 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -11.374 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -4.621 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: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -322.031618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.031618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.031618 (E_RNA) where: Base-Base interactions energy: -208.643 where: short stacking energy: -107.906 Base-Backbone interact. energy: -0.246 local terms energy: -113.142675 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -21.777 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -29.218 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: 2, replica: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -327.017420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.017420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.017420 (E_RNA) where: Base-Base interactions energy: -214.464 where: short stacking energy: -101.511 Base-Backbone interact. energy: -0.124 local terms energy: -112.429241 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -16.108 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: 3, replica: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -305.995318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.995318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.995318 (E_RNA) where: Base-Base interactions energy: -202.127 where: short stacking energy: -110.496 Base-Backbone interact. energy: -0.159 local terms energy: -103.709372 where: bonds (distance) C4'-P energy: -13.578 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -31.022 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: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -287.578619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.578619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.578619 (E_RNA) where: Base-Base interactions energy: -196.330 where: short stacking energy: -89.850 Base-Backbone interact. energy: -0.577 local terms energy: -90.671726 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -17.087 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -21.688 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: 264 Temperature: 1.100000 Total energy: -195.694534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.694534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.694534 (E_RNA) where: Base-Base interactions energy: -113.815 where: short stacking energy: -61.906 Base-Backbone interact. energy: -0.421 local terms energy: -81.459301 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: -10.193 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: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -220.959319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.959319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.959319 (E_RNA) where: Base-Base interactions energy: -136.430 where: short stacking energy: -86.312 Base-Backbone interact. energy: -0.088 local terms energy: -84.441108 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -18.203 flat angles P-C4'-P energy: -7.559 tors. eta vs tors. theta energy: -16.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -209.524360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.524360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.524360 (E_RNA) where: Base-Base interactions energy: -124.347 where: short stacking energy: -77.848 Base-Backbone interact. energy: -0.827 local terms energy: -84.350568 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -12.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -120.566431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.566431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.566431 (E_RNA) where: Base-Base interactions energy: -55.098 where: short stacking energy: -42.800 Base-Backbone interact. energy: -1.383 local terms energy: -64.085216 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -9.402 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -1.290 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: 264 Temperature: 1.300000 Total energy: -174.339008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.339008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.339008 (E_RNA) where: Base-Base interactions energy: -100.905 where: short stacking energy: -59.048 Base-Backbone interact. energy: 0.791 local terms energy: -74.224661 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -5.516 tors. eta vs tors. theta energy: -7.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -114.679711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.679711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.679711 (E_RNA) where: Base-Base interactions energy: -46.576 where: short stacking energy: -46.576 Base-Backbone interact. energy: -0.158 local terms energy: -67.945781 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -16.382 flat angles P-C4'-P energy: -7.726 tors. eta vs tors. theta energy: -6.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -312.635212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.635212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.635212 (E_RNA) where: Base-Base interactions energy: -205.825 where: short stacking energy: -95.579 Base-Backbone interact. energy: 0.116 local terms energy: -106.925282 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -25.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -328.492130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.492130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.492130 (E_RNA) where: Base-Base interactions energy: -212.583 where: short stacking energy: -105.799 Base-Backbone interact. energy: -0.132 local terms energy: -115.777688 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -35.234 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: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -311.234060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.234060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.234060 (E_RNA) where: Base-Base interactions energy: -203.572 where: short stacking energy: -104.445 Base-Backbone interact. energy: -0.109 local terms energy: -107.552966 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -31.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -297.448651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.448651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.448651 (E_RNA) where: Base-Base interactions energy: -199.751 where: short stacking energy: -84.137 Base-Backbone interact. energy: -1.093 local terms energy: -96.604458 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -21.665 flat angles P-C4'-P energy: -15.996 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: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -222.600033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.600033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.600033 (E_RNA) where: Base-Base interactions energy: -125.135 where: short stacking energy: -77.500 Base-Backbone interact. energy: -0.476 local terms energy: -96.988908 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -19.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -208.047415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.047415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.047415 (E_RNA) where: Base-Base interactions energy: -122.483 where: short stacking energy: -70.221 Base-Backbone interact. energy: -0.491 local terms energy: -85.073116 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -19.079 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: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -198.876605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.876605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.876605 (E_RNA) where: Base-Base interactions energy: -126.081 where: short stacking energy: -70.954 Base-Backbone interact. energy: -0.788 local terms energy: -72.006879 where: bonds (distance) C4'-P energy: -10.641 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -7.500 tors. eta vs tors. theta energy: -13.373 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: 8, replica: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -165.690275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.690275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.690275 (E_RNA) where: Base-Base interactions energy: -91.140 where: short stacking energy: -41.191 Base-Backbone interact. energy: 0.433 local terms energy: -74.983697 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -16.853 flat angles P-C4'-P energy: -8.694 tors. eta vs tors. theta energy: -5.566 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: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -137.601116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.601116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.601116 (E_RNA) where: Base-Base interactions energy: -52.705 where: short stacking energy: -52.705 Base-Backbone interact. energy: -0.276 local terms energy: -84.620357 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -10.950 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: 10, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -108.531915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.531915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.531915 (E_RNA) where: Base-Base interactions energy: -50.852 where: short stacking energy: -39.625 Base-Backbone interact. energy: -0.466 local terms energy: -57.213580 where: bonds (distance) C4'-P energy: -13.672 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -10.387 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -2.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -334.793009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.793009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.793009 (E_RNA) where: Base-Base interactions energy: -224.711 where: short stacking energy: -108.464 Base-Backbone interact. energy: 1.578 local terms energy: -111.660209 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -31.952 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: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -306.917213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.917213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.917213 (E_RNA) where: Base-Base interactions energy: -199.819 where: short stacking energy: -95.774 Base-Backbone interact. energy: -0.095 local terms energy: -107.003780 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -27.179 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: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -304.397417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.397417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.397417 (E_RNA) where: Base-Base interactions energy: -203.445 where: short stacking energy: -95.916 Base-Backbone interact. energy: -0.384 local terms energy: -100.568613 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -27.579 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: 10 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -285.857613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.857613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.857613 (E_RNA) where: Base-Base interactions energy: -203.203 where: short stacking energy: -92.286 Base-Backbone interact. energy: 0.515 local terms energy: -83.168702 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -19.117 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -16.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -202.843401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.843401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.843401 (E_RNA) where: Base-Base interactions energy: -115.942 where: short stacking energy: -70.649 Base-Backbone interact. energy: 0.231 local terms energy: -87.132599 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -13.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -212.395583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.395583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.395583 (E_RNA) where: Base-Base interactions energy: -121.090 where: short stacking energy: -80.626 Base-Backbone interact. energy: -0.016 local terms energy: -91.289367 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -16.689 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -18.686 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: 4 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -198.541474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.541474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.541474 (E_RNA) where: Base-Base interactions energy: -115.084 where: short stacking energy: -67.939 Base-Backbone interact. energy: -0.350 local terms energy: -83.106800 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -12.974 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: 8, replica: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -182.310879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.310879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.310879 (E_RNA) where: Base-Base interactions energy: -95.427 where: short stacking energy: -56.263 Base-Backbone interact. energy: 0.166 local terms energy: -87.050430 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -14.707 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: 9, replica: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -107.050396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.050396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.050396 (E_RNA) where: Base-Base interactions energy: -35.442 where: short stacking energy: -27.091 Base-Backbone interact. energy: -0.304 local terms energy: -71.304700 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -16.047 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: 10, replica: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -102.366963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.366963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.366963 (E_RNA) where: Base-Base interactions energy: -40.026 where: short stacking energy: -40.026 Base-Backbone interact. energy: -0.299 local terms energy: -62.042546 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -10.033 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -2.286 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: 3 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -334.037472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.037472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.037472 (E_RNA) where: Base-Base interactions energy: -213.789 where: short stacking energy: -105.858 Base-Backbone interact. energy: -0.048 local terms energy: -120.201130 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -21.704 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -33.670 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: 2, replica: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -315.152655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.152655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.152655 (E_RNA) where: Base-Base interactions energy: -203.200 where: short stacking energy: -103.594 Base-Backbone interact. energy: -0.163 local terms energy: -111.789413 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -29.739 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: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -296.588005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.588005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.588005 (E_RNA) where: Base-Base interactions energy: -193.797 where: short stacking energy: -91.939 Base-Backbone interact. energy: -0.827 local terms energy: -101.963824 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -16.376 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -25.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -293.380816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.380816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.380816 (E_RNA) where: Base-Base interactions energy: -187.349 where: short stacking energy: -82.299 Base-Backbone interact. energy: -0.844 local terms energy: -105.187856 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -25.299 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: 5, replica: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -217.621496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.621496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.621496 (E_RNA) where: Base-Base interactions energy: -133.162 where: short stacking energy: -84.777 Base-Backbone interact. energy: -0.117 local terms energy: -84.343112 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -15.428 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -17.531 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: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -216.860394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.860394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.860394 (E_RNA) where: Base-Base interactions energy: -134.948 where: short stacking energy: -84.850 Base-Backbone interact. energy: -0.557 local terms energy: -81.355079 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -14.509 flat angles C4'-P-C4' energy: -14.502 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -20.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -184.115031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.115031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.115031 (E_RNA) where: Base-Base interactions energy: -104.294 where: short stacking energy: -67.173 Base-Backbone interact. energy: -0.352 local terms energy: -79.469118 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -11.974 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: 8, replica: 5 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -180.161422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.161422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.161422 (E_RNA) where: Base-Base interactions energy: -103.379 where: short stacking energy: -62.505 Base-Backbone interact. energy: -0.407 local terms energy: -76.375688 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -8.470 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: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -117.780740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.780740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.780740 (E_RNA) where: Base-Base interactions energy: -63.995 where: short stacking energy: -53.537 Base-Backbone interact. energy: -0.267 local terms energy: -53.518661 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -13.089 flat angles C4'-P-C4' energy: -16.124 flat angles P-C4'-P energy: -3.488 tors. eta vs tors. theta energy: -5.647 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: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -111.450604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.450604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.450604 (E_RNA) where: Base-Base interactions energy: -44.389 where: short stacking energy: -44.389 Base-Backbone interact. energy: -0.290 local terms energy: -66.771689 where: bonds (distance) C4'-P energy: -12.307 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -12.879 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -9.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -320.397022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.397022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.397022 (E_RNA) where: Base-Base interactions energy: -204.832 where: short stacking energy: -100.013 Base-Backbone interact. energy: -0.004 local terms energy: -115.561236 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -28.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -319.482381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.482381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.482381 (E_RNA) where: Base-Base interactions energy: -214.051 where: short stacking energy: -103.325 Base-Backbone interact. energy: 1.327 local terms energy: -106.758172 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -30.547 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: 10 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -302.280336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.280336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.280336 (E_RNA) where: Base-Base interactions energy: -197.926 where: short stacking energy: -95.471 Base-Backbone interact. energy: -0.335 local terms energy: -104.019760 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -15.619 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: 4, replica: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -288.122827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.122827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.122827 (E_RNA) where: Base-Base interactions energy: -190.559 where: short stacking energy: -100.293 Base-Backbone interact. energy: -0.632 local terms energy: -96.931958 where: bonds (distance) C4'-P energy: -11.657 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -27.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -248.311591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.311591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.311591 (E_RNA) where: Base-Base interactions energy: -145.450 where: short stacking energy: -96.540 Base-Backbone interact. energy: -0.529 local terms energy: -102.333331 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -27.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -201.090411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.090411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.090411 (E_RNA) where: Base-Base interactions energy: -119.770 where: short stacking energy: -72.768 Base-Backbone interact. energy: -0.267 local terms energy: -81.053551 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -14.150 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -16.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -198.613844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.613844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.613844 (E_RNA) where: Base-Base interactions energy: -116.724 where: short stacking energy: -66.769 Base-Backbone interact. energy: -0.557 local terms energy: -81.332636 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -14.893 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: 8, replica: 5 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -185.199550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.199550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.199550 (E_RNA) where: Base-Base interactions energy: -118.210 where: short stacking energy: -67.816 Base-Backbone interact. energy: 0.950 local terms energy: -67.939668 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -16.038 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -8.436 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: 1 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -104.799974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.799974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.799974 (E_RNA) where: Base-Base interactions energy: -38.248 where: short stacking energy: -35.460 Base-Backbone interact. energy: 1.050 local terms energy: -67.601776 where: bonds (distance) C4'-P energy: -13.843 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -16.520 flat angles P-C4'-P energy: -15.168 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: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -99.976877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.976877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.976877 (E_RNA) where: Base-Base interactions energy: -42.567 where: short stacking energy: -42.001 Base-Backbone interact. energy: -0.859 local terms energy: -56.550325 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -8.472 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: 0.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -321.148823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.148823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.148823 (E_RNA) where: Base-Base interactions energy: -207.213 where: short stacking energy: -106.636 Base-Backbone interact. energy: 2.366 local terms energy: -116.301836 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -31.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -327.892188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.892188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.892188 (E_RNA) where: Base-Base interactions energy: -216.648 where: short stacking energy: -105.048 Base-Backbone interact. energy: -0.013 local terms energy: -111.231496 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -33.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -280.634920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.634920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.634920 (E_RNA) where: Base-Base interactions energy: -183.901 where: short stacking energy: -92.862 Base-Backbone interact. energy: -0.901 local terms energy: -95.833390 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -19.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -306.911038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.911038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.911038 (E_RNA) where: Base-Base interactions energy: -198.658 where: short stacking energy: -92.096 Base-Backbone interact. energy: -0.504 local terms energy: -107.748812 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -27.882 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: 7 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -229.227847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.227847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.227847 (E_RNA) where: Base-Base interactions energy: -144.484 where: short stacking energy: -97.842 Base-Backbone interact. energy: -0.396 local terms energy: -84.346891 where: bonds (distance) C4'-P energy: -5.058 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -24.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -205.399625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.399625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.399625 (E_RNA) where: Base-Base interactions energy: -120.194 where: short stacking energy: -69.903 Base-Backbone interact. energy: -0.389 local terms energy: -84.816265 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -19.866 flat angles P-C4'-P energy: -7.672 tors. eta vs tors. theta energy: -16.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -206.471370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.471370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.471370 (E_RNA) where: Base-Base interactions energy: -122.813 where: short stacking energy: -63.299 Base-Backbone interact. energy: 2.099 local terms energy: -85.757438 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -14.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -181.270816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.270816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.270816 (E_RNA) where: Base-Base interactions energy: -113.784 where: short stacking energy: -64.481 Base-Backbone interact. energy: -0.166 local terms energy: -67.320877 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -12.242 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -6.266 tors. eta vs tors. theta energy: -15.233 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: 1 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -113.604166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.604166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.604166 (E_RNA) where: Base-Base interactions energy: -42.345 where: short stacking energy: -39.078 Base-Backbone interact. energy: -0.162 local terms energy: -71.097536 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -18.306 flat angles P-C4'-P energy: -6.214 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: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -110.492048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.492048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.492048 (E_RNA) where: Base-Base interactions energy: -46.171 where: short stacking energy: -37.311 Base-Backbone interact. energy: -0.171 local terms energy: -64.150432 where: bonds (distance) C4'-P energy: -14.726 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -13.396 flat angles P-C4'-P energy: -8.473 tors. eta vs tors. theta energy: -3.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -319.527291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.527291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.527291 (E_RNA) where: Base-Base interactions energy: -203.398 where: short stacking energy: -106.639 Base-Backbone interact. energy: -0.635 local terms energy: -115.494783 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -31.854 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: 270 Temperature: 0.950000 Total energy: -321.699180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.699180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.699180 (E_RNA) where: Base-Base interactions energy: -207.974 where: short stacking energy: -92.710 Base-Backbone interact. energy: -0.118 local terms energy: -113.606993 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -31.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -305.679646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.679646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.679646 (E_RNA) where: Base-Base interactions energy: -209.622 where: short stacking energy: -98.606 Base-Backbone interact. energy: -0.211 local terms energy: -95.845797 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -24.725 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: 10 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -275.880841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.880841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.880841 (E_RNA) where: Base-Base interactions energy: -182.596 where: short stacking energy: -82.510 Base-Backbone interact. energy: -1.462 local terms energy: -91.822306 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -14.256 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -22.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -221.470899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.470899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.470899 (E_RNA) where: Base-Base interactions energy: -136.226 where: short stacking energy: -78.956 Base-Backbone interact. energy: -0.142 local terms energy: -85.103354 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: -16.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -205.151969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.151969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.151969 (E_RNA) where: Base-Base interactions energy: -111.879 where: short stacking energy: -64.740 Base-Backbone interact. energy: 0.789 local terms energy: -94.061490 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -11.592 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: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -188.728022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.728022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.728022 (E_RNA) where: Base-Base interactions energy: -112.904 where: short stacking energy: -66.137 Base-Backbone interact. energy: -0.025 local terms energy: -75.799587 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -9.580 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: 8, replica: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -168.456438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.456438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.456438 (E_RNA) where: Base-Base interactions energy: -97.612 where: short stacking energy: -46.906 Base-Backbone interact. energy: 0.098 local terms energy: -70.942577 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -15.556 flat angles P-C4'-P energy: -9.626 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: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -116.361428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.361428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.361428 (E_RNA) where: Base-Base interactions energy: -48.608 where: short stacking energy: -46.729 Base-Backbone interact. energy: 2.649 local terms energy: -70.403049 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -12.328 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -2.303 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: 10, replica: 1 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -108.693749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.693749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.693749 (E_RNA) where: Base-Base interactions energy: -46.358 where: short stacking energy: -46.259 Base-Backbone interact. energy: 0.543 local terms energy: -62.878103 where: bonds (distance) C4'-P energy: -13.510 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -8.112 flat angles P-C4'-P energy: -8.507 tors. eta vs tors. theta energy: -10.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -318.474691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.474691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.474691 (E_RNA) where: Base-Base interactions energy: -203.725 where: short stacking energy: -101.357 Base-Backbone interact. energy: -0.523 local terms energy: -114.226161 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -30.295 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: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -300.625548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.625548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.625548 (E_RNA) where: Base-Base interactions energy: -196.041 where: short stacking energy: -99.519 Base-Backbone interact. energy: -0.176 local terms energy: -104.408038 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -26.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -313.477221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.477221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.477221 (E_RNA) where: Base-Base interactions energy: -211.814 where: short stacking energy: -102.555 Base-Backbone interact. energy: -0.054 local terms energy: -101.608572 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -20.971 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -31.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -296.936555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.936555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.936555 (E_RNA) where: Base-Base interactions energy: -193.864 where: short stacking energy: -89.902 Base-Backbone interact. energy: -0.219 local terms energy: -102.853693 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -21.164 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -24.010 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: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -219.960943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.960943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.960943 (E_RNA) where: Base-Base interactions energy: -132.253 where: short stacking energy: -81.319 Base-Backbone interact. energy: -0.193 local terms energy: -87.515096 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -18.402 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -19.801 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: 6, replica: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -205.411904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.411904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.411904 (E_RNA) where: Base-Base interactions energy: -114.044 where: short stacking energy: -64.112 Base-Backbone interact. energy: -0.236 local terms energy: -91.131838 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -19.635 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: 7, replica: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -180.036528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.036528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.036528 (E_RNA) where: Base-Base interactions energy: -104.523 where: short stacking energy: -57.011 Base-Backbone interact. energy: -0.757 local terms energy: -74.756396 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -15.632 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -8.301 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: 8, replica: 2 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -183.714403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.714403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.714403 (E_RNA) where: Base-Base interactions energy: -107.620 where: short stacking energy: -69.873 Base-Backbone interact. energy: -1.015 local terms energy: -75.079570 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -13.149 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -16.879 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: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -122.662320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.662320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.662320 (E_RNA) where: Base-Base interactions energy: -53.620 where: short stacking energy: -50.876 Base-Backbone interact. energy: -0.150 local terms energy: -68.891657 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -13.187 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -7.526 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: 1 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -110.543444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.543444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.543444 (E_RNA) where: Base-Base interactions energy: -38.452 where: short stacking energy: -36.903 Base-Backbone interact. energy: -1.962 local terms energy: -70.128656 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: 4.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -329.192037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.192037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.192037 (E_RNA) where: Base-Base interactions energy: -214.819 where: short stacking energy: -107.064 Base-Backbone interact. energy: -0.664 local terms energy: -113.709464 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -35.035 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: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -301.512399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.512399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.512399 (E_RNA) where: Base-Base interactions energy: -199.631 where: short stacking energy: -103.286 Base-Backbone interact. energy: 0.820 local terms energy: -102.702364 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -28.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -316.704390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.704390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.704390 (E_RNA) where: Base-Base interactions energy: -205.998 where: short stacking energy: -103.143 Base-Backbone interact. energy: -0.013 local terms energy: -110.694053 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -34.028 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: 10 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -286.364569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.364569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.364569 (E_RNA) where: Base-Base interactions energy: -189.047 where: short stacking energy: -90.405 Base-Backbone interact. energy: -0.805 local terms energy: -96.512207 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: -21.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -219.733692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.733692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.733692 (E_RNA) where: Base-Base interactions energy: -133.913 where: short stacking energy: -84.046 Base-Backbone interact. energy: -0.181 local terms energy: -85.639935 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -19.224 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -16.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -192.952831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.952831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.952831 (E_RNA) where: Base-Base interactions energy: -111.946 where: short stacking energy: -67.247 Base-Backbone interact. energy: -0.189 local terms energy: -80.818394 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -8.271 tors. eta vs tors. theta energy: -10.263 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: 2 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -205.104758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.104758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.104758 (E_RNA) where: Base-Base interactions energy: -113.477 where: short stacking energy: -74.497 Base-Backbone interact. energy: -0.034 local terms energy: -91.593201 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -19.060 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: 8, replica: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -194.229899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.229899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.229899 (E_RNA) where: Base-Base interactions energy: -117.334 where: short stacking energy: -64.488 Base-Backbone interact. energy: -0.528 local terms energy: -76.368115 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -16.627 flat angles C4'-P-C4' energy: -14.111 flat angles P-C4'-P energy: -10.194 tors. eta vs tors. theta energy: -20.382 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: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -112.153375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.153375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.153375 (E_RNA) where: Base-Base interactions energy: -44.694 where: short stacking energy: -43.394 Base-Backbone interact. energy: -0.255 local terms energy: -67.204313 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -17.926 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -9.426 tors. eta vs tors. theta energy: -3.376 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: 10, replica: 1 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -104.325985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.325985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.325985 (E_RNA) where: Base-Base interactions energy: -64.563 where: short stacking energy: -40.279 Base-Backbone interact. energy: -0.265 local terms energy: -39.497640 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -9.633 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: 2.285 tors. eta vs tors. theta energy: 0.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -324.775924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.775924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.775924 (E_RNA) where: Base-Base interactions energy: -215.247 where: short stacking energy: -107.648 Base-Backbone interact. energy: -0.666 local terms energy: -108.862839 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -32.525 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: 273 Temperature: 0.950000 Total energy: -329.684515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.684515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.684515 (E_RNA) where: Base-Base interactions energy: -213.827 where: short stacking energy: -107.859 Base-Backbone interact. energy: -0.004 local terms energy: -115.854332 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -32.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -291.476570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.476570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.476570 (E_RNA) where: Base-Base interactions energy: -186.744 where: short stacking energy: -98.371 Base-Backbone interact. energy: -0.216 local terms energy: -104.516256 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -27.860 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: 4, replica: 10 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -286.464514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.464514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.464514 (E_RNA) where: Base-Base interactions energy: -192.847 where: short stacking energy: -95.039 Base-Backbone interact. energy: 0.814 local terms energy: -94.431291 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -23.386 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: 5 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -202.698643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.698643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.698643 (E_RNA) where: Base-Base interactions energy: -124.464 where: short stacking energy: -74.005 Base-Backbone interact. energy: -0.182 local terms energy: -78.052077 where: bonds (distance) C4'-P energy: -10.058 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -13.698 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: 6, replica: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -185.603484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.603484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.603484 (E_RNA) where: Base-Base interactions energy: -103.137 where: short stacking energy: -57.975 Base-Backbone interact. energy: 0.968 local terms energy: -83.434546 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -7.526 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: 7, replica: 7 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -186.430906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.430906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.430906 (E_RNA) where: Base-Base interactions energy: -109.707 where: short stacking energy: -57.640 Base-Backbone interact. energy: 1.741 local terms energy: -78.465461 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -9.177 tors. eta vs tors. theta energy: -13.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -171.044566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.044566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.044566 (E_RNA) where: Base-Base interactions energy: -101.127 where: short stacking energy: -58.935 Base-Backbone interact. energy: 1.499 local terms energy: -71.416449 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -23.457 flat angles P-C4'-P energy: -6.269 tors. eta vs tors. theta energy: -10.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -107.365492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.365492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.365492 (E_RNA) where: Base-Base interactions energy: -42.299 where: short stacking energy: -42.299 Base-Backbone interact. energy: 0.514 local terms energy: -65.580489 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -13.824 flat angles C4'-P-C4' energy: -19.458 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -3.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -102.988535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.988535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.988535 (E_RNA) where: Base-Base interactions energy: -45.034 where: short stacking energy: -34.696 Base-Backbone interact. energy: 2.901 local terms energy: -60.855375 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -13.619 flat angles C4'-P-C4' energy: -18.580 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: 2.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -326.078459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.078459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.078459 (E_RNA) where: Base-Base interactions energy: -221.548 where: short stacking energy: -108.269 Base-Backbone interact. energy: -0.422 local terms energy: -104.108632 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -28.873 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: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -308.995767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.995767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.995767 (E_RNA) where: Base-Base interactions energy: -201.455 where: short stacking energy: -103.463 Base-Backbone interact. energy: -0.058 local terms energy: -107.482654 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -31.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -298.686916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.686916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.686916 (E_RNA) where: Base-Base interactions energy: -201.097 where: short stacking energy: -101.878 Base-Backbone interact. energy: -1.589 local terms energy: -96.001099 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -19.575 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -20.466 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: 4, replica: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -272.906388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.906388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.906388 (E_RNA) where: Base-Base interactions energy: -176.892 where: short stacking energy: -89.475 Base-Backbone interact. energy: -0.904 local terms energy: -95.111260 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -8.549 tors. eta vs tors. theta energy: -25.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -234.013798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.013798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.013798 (E_RNA) where: Base-Base interactions energy: -136.091 where: short stacking energy: -85.751 Base-Backbone interact. energy: -0.313 local terms energy: -97.609922 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -20.481 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -19.849 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: 6, replica: 2 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -186.609160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.609160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.609160 (E_RNA) where: Base-Base interactions energy: -111.515 where: short stacking energy: -71.580 Base-Backbone interact. energy: -0.265 local terms energy: -74.828544 where: bonds (distance) C4'-P energy: -8.095 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -11.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -178.870280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.870280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.870280 (E_RNA) where: Base-Base interactions energy: -116.128 where: short stacking energy: -54.001 Base-Backbone interact. energy: -0.509 local terms energy: -62.233564 where: bonds (distance) C4'-P energy: -12.481 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -2.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -174.346512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.346512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.346512 (E_RNA) where: Base-Base interactions energy: -93.872 where: short stacking energy: -57.566 Base-Backbone interact. energy: -0.371 local terms energy: -80.103271 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -13.420 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: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -111.744745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.744745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.744745 (E_RNA) where: Base-Base interactions energy: -51.828 where: short stacking energy: -51.828 Base-Backbone interact. energy: -0.296 local terms energy: -59.620581 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -17.043 flat angles P-C4'-P energy: -2.540 tors. eta vs tors. theta energy: -1.138 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: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -105.096458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.096458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.096458 (E_RNA) where: Base-Base interactions energy: -35.528 where: short stacking energy: -33.784 Base-Backbone interact. energy: 0.686 local terms energy: -70.254442 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -19.220 flat angles P-C4'-P energy: -7.253 tors. eta vs tors. theta energy: -4.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -325.449077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.449077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.449077 (E_RNA) where: Base-Base interactions energy: -222.595 where: short stacking energy: -110.821 Base-Backbone interact. energy: -0.399 local terms energy: -102.455213 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -16.264 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -31.884 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: 2, replica: 10 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -299.408224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.408224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.408224 (E_RNA) where: Base-Base interactions energy: -197.812 where: short stacking energy: -93.966 Base-Backbone interact. energy: -0.767 local terms energy: -100.829351 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -23.951 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: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -308.825354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.825354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.825354 (E_RNA) where: Base-Base interactions energy: -210.187 where: short stacking energy: -115.536 Base-Backbone interact. energy: -0.842 local terms energy: -97.796370 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -14.674 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -24.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -270.132265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.132265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.132265 (E_RNA) where: Base-Base interactions energy: -177.512 where: short stacking energy: -90.112 Base-Backbone interact. energy: -0.147 local terms energy: -92.473366 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -19.362 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -23.159 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: 5, replica: 5 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -216.033047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.033047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.033047 (E_RNA) where: Base-Base interactions energy: -124.622 where: short stacking energy: -72.847 Base-Backbone interact. energy: -0.103 local terms energy: -91.307884 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -21.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -188.069847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.069847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.069847 (E_RNA) where: Base-Base interactions energy: -108.758 where: short stacking energy: -52.970 Base-Backbone interact. energy: -0.493 local terms energy: -78.819456 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -19.947 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -5.541 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: 2 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -191.597028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.597028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.597028 (E_RNA) where: Base-Base interactions energy: -109.008 where: short stacking energy: -65.440 Base-Backbone interact. energy: -0.541 local terms energy: -82.048190 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -19.237 flat angles P-C4'-P energy: -7.906 tors. eta vs tors. theta energy: -13.127 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: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -187.976942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.976942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.976942 (E_RNA) where: Base-Base interactions energy: -106.572 where: short stacking energy: -66.339 Base-Backbone interact. energy: -0.391 local terms energy: -81.014383 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -18.680 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -9.736 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: 1 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -120.078029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.078029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.078029 (E_RNA) where: Base-Base interactions energy: -50.670 where: short stacking energy: -38.111 Base-Backbone interact. energy: -1.954 local terms energy: -67.453657 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -16.868 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -4.290 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: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -101.166790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.166790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.166790 (E_RNA) where: Base-Base interactions energy: -45.517 where: short stacking energy: -38.387 Base-Backbone interact. energy: -0.085 local terms energy: -55.563918 where: bonds (distance) C4'-P energy: -12.712 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -12.786 flat angles P-C4'-P energy: -4.038 tors. eta vs tors. theta energy: -2.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -325.723295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.723295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.723295 (E_RNA) where: Base-Base interactions energy: -212.595 where: short stacking energy: -100.679 Base-Backbone interact. energy: -0.658 local terms energy: -112.469622 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -29.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -297.901397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.901397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.901397 (E_RNA) where: Base-Base interactions energy: -204.742 where: short stacking energy: -80.120 Base-Backbone interact. energy: -0.625 local terms energy: -92.535225 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -16.911 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: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -300.919284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.919284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.919284 (E_RNA) where: Base-Base interactions energy: -196.357 where: short stacking energy: -102.927 Base-Backbone interact. energy: -0.347 local terms energy: -104.215444 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -28.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -287.870633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.870633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.870633 (E_RNA) where: Base-Base interactions energy: -185.197 where: short stacking energy: -96.603 Base-Backbone interact. energy: -1.578 local terms energy: -101.095809 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -14.769 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -26.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -215.649717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.649717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.649717 (E_RNA) where: Base-Base interactions energy: -124.575 where: short stacking energy: -75.868 Base-Backbone interact. energy: -0.497 local terms energy: -90.577965 where: bonds (distance) C4'-P energy: -13.363 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -17.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -204.831044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.831044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.831044 (E_RNA) where: Base-Base interactions energy: -109.227 where: short stacking energy: -57.125 Base-Backbone interact. energy: -0.440 local terms energy: -95.164072 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -14.498 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: 7 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -200.487114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.487114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.487114 (E_RNA) where: Base-Base interactions energy: -114.767 where: short stacking energy: -69.810 Base-Backbone interact. energy: -0.224 local terms energy: -85.496671 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -12.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -188.778450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.778450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.778450 (E_RNA) where: Base-Base interactions energy: -103.014 where: short stacking energy: -50.123 Base-Backbone interact. energy: -0.129 local terms energy: -85.635123 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -10.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -121.543891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.543891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.543891 (E_RNA) where: Base-Base interactions energy: -45.236 where: short stacking energy: -45.236 Base-Backbone interact. energy: -0.208 local terms energy: -76.100710 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -10.066 tors. eta vs tors. theta energy: -6.766 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: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -117.144165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.144165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.144165 (E_RNA) where: Base-Base interactions energy: -56.016 where: short stacking energy: -54.801 Base-Backbone interact. energy: 2.982 local terms energy: -64.109389 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -17.176 flat angles C4'-P-C4' energy: -11.868 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -4.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -329.139262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.139262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.139262 (E_RNA) where: Base-Base interactions energy: -208.512 where: short stacking energy: -110.099 Base-Backbone interact. energy: -0.003 local terms energy: -120.624240 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -33.884 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: 2, replica: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -297.865813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.865813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.865813 (E_RNA) where: Base-Base interactions energy: -195.837 where: short stacking energy: -87.413 Base-Backbone interact. energy: -0.573 local terms energy: -101.456374 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -20.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -309.918351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.918351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.918351 (E_RNA) where: Base-Base interactions energy: -200.685 where: short stacking energy: -109.237 Base-Backbone interact. energy: -0.876 local terms energy: -108.357381 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -30.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -285.696121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.696121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.696121 (E_RNA) where: Base-Base interactions energy: -181.604 where: short stacking energy: -97.421 Base-Backbone interact. energy: -1.594 local terms energy: -102.497985 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -29.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -205.657488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.657488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.657488 (E_RNA) where: Base-Base interactions energy: -123.497 where: short stacking energy: -72.315 Base-Backbone interact. energy: -0.623 local terms energy: -81.537650 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -16.870 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -12.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -218.116998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.116998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.116998 (E_RNA) where: Base-Base interactions energy: -128.857 where: short stacking energy: -78.676 Base-Backbone interact. energy: -0.645 local terms energy: -88.615516 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -20.449 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -17.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -182.568615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.568615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.568615 (E_RNA) where: Base-Base interactions energy: -104.219 where: short stacking energy: -56.655 Base-Backbone interact. energy: -0.476 local terms energy: -77.874034 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -4.450 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: 8, replica: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -121.479879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.479879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.479879 (E_RNA) where: Base-Base interactions energy: -50.894 where: short stacking energy: -48.462 Base-Backbone interact. energy: -0.161 local terms energy: -70.424566 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -14.466 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -7.712 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: 9, replica: 2 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -190.794005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.794005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.794005 (E_RNA) where: Base-Base interactions energy: -110.475 where: short stacking energy: -60.980 Base-Backbone interact. energy: -0.219 local terms energy: -80.099591 where: bonds (distance) C4'-P energy: -12.791 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -7.135 tors. eta vs tors. theta energy: -14.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -106.781680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.781680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.781680 (E_RNA) where: Base-Base interactions energy: -42.145 where: short stacking energy: -41.112 Base-Backbone interact. energy: -1.292 local terms energy: -63.344061 where: bonds (distance) C4'-P energy: -14.103 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -8.168 tors. eta vs tors. theta energy: -1.510 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: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -325.454668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.454668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.454668 (E_RNA) where: Base-Base interactions energy: -210.034 where: short stacking energy: -105.699 Base-Backbone interact. energy: -0.024 local terms energy: -115.396605 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -21.865 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -29.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -299.241888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.241888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.241888 (E_RNA) where: Base-Base interactions energy: -207.642 where: short stacking energy: -95.852 Base-Backbone interact. energy: 2.286 local terms energy: -93.886188 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -20.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -306.509660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.509660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.509660 (E_RNA) where: Base-Base interactions energy: -195.670 where: short stacking energy: -105.382 Base-Backbone interact. energy: -0.042 local terms energy: -110.797690 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -15.406 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: 4, replica: 9 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -281.568174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.568174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.568174 (E_RNA) where: Base-Base interactions energy: -190.129 where: short stacking energy: -94.605 Base-Backbone interact. energy: -0.308 local terms energy: -91.130398 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -25.302 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: 4 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -211.578860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.578860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.578860 (E_RNA) where: Base-Base interactions energy: -132.360 where: short stacking energy: -81.347 Base-Backbone interact. energy: -0.382 local terms energy: -78.836344 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -17.193 flat angles P-C4'-P energy: -6.165 tors. eta vs tors. theta energy: -18.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -205.072663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.072663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.072663 (E_RNA) where: Base-Base interactions energy: -124.476 where: short stacking energy: -75.600 Base-Backbone interact. energy: -0.868 local terms energy: -79.728206 where: bonds (distance) C4'-P energy: -10.675 bonds (distance) P-C4' energy: -12.062 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -18.809 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: 7, replica: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -191.658379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.658379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.658379 (E_RNA) where: Base-Base interactions energy: -124.573 where: short stacking energy: -74.803 Base-Backbone interact. energy: -0.503 local terms energy: -66.581872 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -10.852 flat angles P-C4'-P energy: -5.671 tors. eta vs tors. theta energy: -11.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -107.525053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.525053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.525053 (E_RNA) where: Base-Base interactions energy: -51.126 where: short stacking energy: -38.771 Base-Backbone interact. energy: 0.020 local terms energy: -56.419033 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -15.263 flat angles C4'-P-C4' energy: -14.412 flat angles P-C4'-P energy: -7.231 tors. eta vs tors. theta energy: 1.565 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: 9, replica: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -183.408113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.408113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.408113 (E_RNA) where: Base-Base interactions energy: -102.978 where: short stacking energy: -52.450 Base-Backbone interact. energy: -0.558 local terms energy: -79.871853 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -14.703 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -12.150 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: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -114.096503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.096503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.096503 (E_RNA) where: Base-Base interactions energy: -37.205 where: short stacking energy: -34.094 Base-Backbone interact. energy: 1.034 local terms energy: -77.925350 where: bonds (distance) C4'-P energy: -10.638 bonds (distance) P-C4' energy: -18.310 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -12.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -319.437392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.437392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.437392 (E_RNA) where: Base-Base interactions energy: -208.622 where: short stacking energy: -103.862 Base-Backbone interact. energy: -0.018 local terms energy: -110.798094 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -32.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -316.656640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.656640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.656640 (E_RNA) where: Base-Base interactions energy: -203.733 where: short stacking energy: -105.705 Base-Backbone interact. energy: -0.642 local terms energy: -112.280976 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -32.839 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: 10 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -300.911727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.911727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.911727 (E_RNA) where: Base-Base interactions energy: -200.601 where: short stacking energy: -98.173 Base-Backbone interact. energy: -0.551 local terms energy: -99.759707 where: bonds (distance) C4'-P energy: -11.579 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -21.486 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: 4, replica: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -270.221840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.221840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.221840 (E_RNA) where: Base-Base interactions energy: -174.622 where: short stacking energy: -98.630 Base-Backbone interact. energy: -0.387 local terms energy: -95.213061 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -23.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -227.907508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.907508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.907508 (E_RNA) where: Base-Base interactions energy: -133.528 where: short stacking energy: -85.277 Base-Backbone interact. energy: 1.567 local terms energy: -95.946309 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -21.341 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: 6, replica: 5 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -213.416558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.416558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.416558 (E_RNA) where: Base-Base interactions energy: -119.766 where: short stacking energy: -73.753 Base-Backbone interact. energy: -0.435 local terms energy: -93.215577 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -24.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -179.153295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.153295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.153295 (E_RNA) where: Base-Base interactions energy: -103.079 where: short stacking energy: -66.692 Base-Backbone interact. energy: 0.151 local terms energy: -76.225917 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -8.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -193.423118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.423118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.423118 (E_RNA) where: Base-Base interactions energy: -117.617 where: short stacking energy: -64.768 Base-Backbone interact. energy: -0.614 local terms energy: -75.192286 where: bonds (distance) C4'-P energy: -13.366 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -17.614 flat angles P-C4'-P energy: -8.938 tors. eta vs tors. theta energy: -11.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -113.943603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.943603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.943603 (E_RNA) where: Base-Base interactions energy: -45.851 where: short stacking energy: -38.693 Base-Backbone interact. energy: -0.293 local terms energy: -67.799473 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -17.465 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -8.697 tors. eta vs tors. theta energy: -6.869 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: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -109.074709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.074709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.074709 (E_RNA) where: Base-Base interactions energy: -31.218 where: short stacking energy: -30.920 Base-Backbone interact. energy: -1.055 local terms energy: -76.801777 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -17.454 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -4.142 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: 1, replica: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -329.174163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.174163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.174163 (E_RNA) where: Base-Base interactions energy: -222.641 where: short stacking energy: -114.228 Base-Backbone interact. energy: -0.261 local terms energy: -106.272366 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -32.258 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: 2, replica: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -315.293087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.293087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.293087 (E_RNA) where: Base-Base interactions energy: -200.989 where: short stacking energy: -103.035 Base-Backbone interact. energy: -0.844 local terms energy: -113.460333 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -30.357 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: 10 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -335.020835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.020835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.020835 (E_RNA) where: Base-Base interactions energy: -227.373 where: short stacking energy: -99.793 Base-Backbone interact. energy: -0.237 local terms energy: -107.411166 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -24.987 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: 4, replica: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -274.301583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.301583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.301583 (E_RNA) where: Base-Base interactions energy: -182.195 where: short stacking energy: -87.366 Base-Backbone interact. energy: -0.117 local terms energy: -91.989437 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -18.177 flat angles C4'-P-C4' energy: -18.473 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -19.858 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: 5, replica: 4 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -218.766203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.766203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.766203 (E_RNA) where: Base-Base interactions energy: -142.107 where: short stacking energy: -74.600 Base-Backbone interact. energy: -1.057 local terms energy: -75.601371 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -11.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -199.976726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.976726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.976726 (E_RNA) where: Base-Base interactions energy: -114.961 where: short stacking energy: -68.697 Base-Backbone interact. energy: -0.102 local terms energy: -84.914192 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -15.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -208.303491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.303491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.303491 (E_RNA) where: Base-Base interactions energy: -125.610 where: short stacking energy: -70.561 Base-Backbone interact. energy: -0.087 local terms energy: -82.606673 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -11.439 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -16.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -187.416771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.416771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.416771 (E_RNA) where: Base-Base interactions energy: -118.444 where: short stacking energy: -74.800 Base-Backbone interact. energy: -1.566 local terms energy: -67.406699 where: bonds (distance) C4'-P energy: -12.259 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -12.832 flat angles P-C4'-P energy: -9.047 tors. eta vs tors. theta energy: -16.134 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: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -110.260078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.260078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.260078 (E_RNA) where: Base-Base interactions energy: -46.237 where: short stacking energy: -40.782 Base-Backbone interact. energy: -0.817 local terms energy: -63.206110 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -4.433 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: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -105.469539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.469539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.469539 (E_RNA) where: Base-Base interactions energy: -40.148 where: short stacking energy: -43.148 Base-Backbone interact. energy: -0.509 local terms energy: -64.812683 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -16.496 flat angles P-C4'-P energy: -6.015 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: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -330.837352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.837352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.837352 (E_RNA) where: Base-Base interactions energy: -215.663 where: short stacking energy: -107.066 Base-Backbone interact. energy: -0.295 local terms energy: -114.879468 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -30.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -318.252288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.252288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.252288 (E_RNA) where: Base-Base interactions energy: -213.998 where: short stacking energy: -95.209 Base-Backbone interact. energy: -0.674 local terms energy: -103.580252 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -25.951 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: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -311.109929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.109929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.109929 (E_RNA) where: Base-Base interactions energy: -207.586 where: short stacking energy: -102.748 Base-Backbone interact. energy: -0.610 local terms energy: -102.914070 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -22.490 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -31.047 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: 4, replica: 9 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -273.839885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.839885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.839885 (E_RNA) where: Base-Base interactions energy: -167.153 where: short stacking energy: -88.873 Base-Backbone interact. energy: -0.950 local terms energy: -105.736352 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -25.075 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: 4 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -221.946737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.946737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.946737 (E_RNA) where: Base-Base interactions energy: -135.997 where: short stacking energy: -88.314 Base-Backbone interact. energy: -0.168 local terms energy: -85.781747 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -15.738 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -15.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -191.232279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.232279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.232279 (E_RNA) where: Base-Base interactions energy: -110.670 where: short stacking energy: -70.317 Base-Backbone interact. energy: -1.010 local terms energy: -79.552478 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -12.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -194.506511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.506511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.506511 (E_RNA) where: Base-Base interactions energy: -112.270 where: short stacking energy: -63.844 Base-Backbone interact. energy: 1.548 local terms energy: -83.784548 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -13.103 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: 7 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -183.566913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.566913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.566913 (E_RNA) where: Base-Base interactions energy: -108.153 where: short stacking energy: -59.168 Base-Backbone interact. energy: 0.836 local terms energy: -76.249898 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -8.635 tors. eta vs tors. theta energy: -12.356 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: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -110.516325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.516325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.516325 (E_RNA) where: Base-Base interactions energy: -49.756 where: short stacking energy: -47.162 Base-Backbone interact. energy: -0.747 local terms energy: -60.012847 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -15.656 flat angles P-C4'-P energy: -6.959 tors. eta vs tors. theta energy: -0.225 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: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -107.563364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.563364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.563364 (E_RNA) where: Base-Base interactions energy: -36.855 where: short stacking energy: -36.855 Base-Backbone interact. energy: -0.214 local terms energy: -70.493906 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -16.165 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: 3.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -339.124160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.124160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.124160 (E_RNA) where: Base-Base interactions energy: -226.709 where: short stacking energy: -107.564 Base-Backbone interact. energy: 0.075 local terms energy: -112.489733 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -34.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -308.164958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.164958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.164958 (E_RNA) where: Base-Base interactions energy: -208.782 where: short stacking energy: -99.084 Base-Backbone interact. energy: -0.353 local terms energy: -99.030512 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -24.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -313.742957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.742957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.742957 (E_RNA) where: Base-Base interactions energy: -204.988 where: short stacking energy: -95.892 Base-Backbone interact. energy: -0.408 local terms energy: -108.347563 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -30.392 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: 9 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -277.569651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.569651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.569651 (E_RNA) where: Base-Base interactions energy: -176.424 where: short stacking energy: -102.285 Base-Backbone interact. energy: -0.871 local terms energy: -100.274647 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -29.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -226.929481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.929481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.929481 (E_RNA) where: Base-Base interactions energy: -150.436 where: short stacking energy: -98.301 Base-Backbone interact. energy: -0.245 local terms energy: -76.247857 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -11.196 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -21.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -201.370519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.370519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.370519 (E_RNA) where: Base-Base interactions energy: -120.413 where: short stacking energy: -69.165 Base-Backbone interact. energy: 2.027 local terms energy: -82.984531 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -8.629 tors. eta vs tors. theta energy: -19.749 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: 7, replica: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -192.491569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.491569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.491569 (E_RNA) where: Base-Base interactions energy: -112.008 where: short stacking energy: -62.886 Base-Backbone interact. energy: -0.252 local terms energy: -80.231266 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -11.999 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: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -185.059268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.059268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.059268 (E_RNA) where: Base-Base interactions energy: -102.161 where: short stacking energy: -62.264 Base-Backbone interact. energy: -1.462 local terms energy: -81.436846 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -12.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -118.939910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.939910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.939910 (E_RNA) where: Base-Base interactions energy: -47.268 where: short stacking energy: -46.717 Base-Backbone interact. energy: 0.656 local terms energy: -72.327827 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -7.478 tors. eta vs tors. theta energy: -10.915 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: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -104.192900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.192900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.192900 (E_RNA) where: Base-Base interactions energy: -38.120 where: short stacking energy: -34.358 Base-Backbone interact. energy: -0.291 local terms energy: -65.782825 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -9.629 tors. eta vs tors. theta energy: -0.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -329.526467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.526467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.526467 (E_RNA) where: Base-Base interactions energy: -218.213 where: short stacking energy: -103.720 Base-Backbone interact. energy: -0.013 local terms energy: -111.300259 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -30.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -322.247715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.247715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.247715 (E_RNA) where: Base-Base interactions energy: -218.809 where: short stacking energy: -96.692 Base-Backbone interact. energy: -0.565 local terms energy: -102.873797 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -22.041 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: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -302.261124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.261124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.261124 (E_RNA) where: Base-Base interactions energy: -193.073 where: short stacking energy: -94.858 Base-Backbone interact. energy: -0.089 local terms energy: -109.099539 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -29.130 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: 4, replica: 9 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -276.484066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.484066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.484066 (E_RNA) where: Base-Base interactions energy: -174.767 where: short stacking energy: -105.015 Base-Backbone interact. energy: -0.425 local terms energy: -101.291703 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -15.696 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -26.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -213.831027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.831027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.831027 (E_RNA) where: Base-Base interactions energy: -120.820 where: short stacking energy: -72.266 Base-Backbone interact. energy: -0.257 local terms energy: -92.754231 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -15.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -208.845255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.845255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.845255 (E_RNA) where: Base-Base interactions energy: -124.212 where: short stacking energy: -77.504 Base-Backbone interact. energy: -0.124 local terms energy: -84.509497 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -18.450 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -15.902 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: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -203.096646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.096646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.096646 (E_RNA) where: Base-Base interactions energy: -129.590 where: short stacking energy: -71.840 Base-Backbone interact. energy: 2.541 local terms energy: -76.047078 where: bonds (distance) C4'-P energy: -12.804 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -11.908 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: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -190.632737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.632737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.632737 (E_RNA) where: Base-Base interactions energy: -111.906 where: short stacking energy: -66.657 Base-Backbone interact. energy: 0.001 local terms energy: -78.728165 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -14.632 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -14.216 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: 8 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -110.418959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.418959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.418959 (E_RNA) where: Base-Base interactions energy: -53.369 where: short stacking energy: -50.372 Base-Backbone interact. energy: -0.243 local terms energy: -56.806669 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -14.590 flat angles C4'-P-C4' energy: -13.528 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -4.100 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: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -102.248172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.248172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.248172 (E_RNA) where: Base-Base interactions energy: -36.944 where: short stacking energy: -36.264 Base-Backbone interact. energy: -0.190 local terms energy: -65.114872 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -12.702 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -4.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -333.435761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.435761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.435761 (E_RNA) where: Base-Base interactions energy: -226.132 where: short stacking energy: -104.140 Base-Backbone interact. energy: -0.025 local terms energy: -107.278321 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -29.659 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: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -304.870320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.870320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.870320 (E_RNA) where: Base-Base interactions energy: -213.548 where: short stacking energy: -86.653 Base-Backbone interact. energy: -1.441 local terms energy: -89.881702 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -8.491 tors. eta vs tors. theta energy: -19.850 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: 3, replica: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -300.721844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.721844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.721844 (E_RNA) where: Base-Base interactions energy: -201.859 where: short stacking energy: -101.393 Base-Backbone interact. energy: -0.042 local terms energy: -98.820907 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -13.210 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -28.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -284.587984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.587984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.587984 (E_RNA) where: Base-Base interactions energy: -173.167 where: short stacking energy: -88.123 Base-Backbone interact. energy: -0.934 local terms energy: -110.486726 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -31.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -229.273542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.273542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.273542 (E_RNA) where: Base-Base interactions energy: -133.166 where: short stacking energy: -86.062 Base-Backbone interact. energy: -0.074 local terms energy: -96.033450 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -25.653 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: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -209.558489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.558489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.558489 (E_RNA) where: Base-Base interactions energy: -121.521 where: short stacking energy: -71.426 Base-Backbone interact. energy: 0.082 local terms energy: -88.119565 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -16.188 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: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -212.159000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.159000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.159000 (E_RNA) where: Base-Base interactions energy: -122.681 where: short stacking energy: -75.299 Base-Backbone interact. energy: -0.793 local terms energy: -88.684749 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -18.310 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -16.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -183.831255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.831255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.831255 (E_RNA) where: Base-Base interactions energy: -105.403 where: short stacking energy: -60.127 Base-Backbone interact. energy: -0.677 local terms energy: -77.751339 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -8.887 tors. eta vs tors. theta energy: -13.228 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: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -129.043231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.043231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.043231 (E_RNA) where: Base-Base interactions energy: -61.935 where: short stacking energy: -41.176 Base-Backbone interact. energy: 0.279 local terms energy: -67.387306 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -9.296 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -2.507 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: 10, replica: 8 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -103.938593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.938593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.938593 (E_RNA) where: Base-Base interactions energy: -41.693 where: short stacking energy: -41.693 Base-Backbone interact. energy: 1.660 local terms energy: -63.905287 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -11.512 flat angles P-C4'-P energy: -7.857 tors. eta vs tors. theta energy: -3.564 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: 1, replica: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -333.435627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.435627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.435627 (E_RNA) where: Base-Base interactions energy: -222.459 where: short stacking energy: -113.415 Base-Backbone interact. energy: 0.180 local terms energy: -111.156677 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -32.032 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: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -314.004515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.004515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.004515 (E_RNA) where: Base-Base interactions energy: -201.157 where: short stacking energy: -92.808 Base-Backbone interact. energy: -0.903 local terms energy: -111.944275 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -28.756 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: 3, replica: 10 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -303.223603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.223603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.223603 (E_RNA) where: Base-Base interactions energy: -194.387 where: short stacking energy: -88.835 Base-Backbone interact. energy: -1.503 local terms energy: -107.334478 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -22.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -231.730094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.730094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.730094 (E_RNA) where: Base-Base interactions energy: -141.757 where: short stacking energy: -90.390 Base-Backbone interact. energy: -0.396 local terms energy: -89.577203 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -22.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -281.531041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.531041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.531041 (E_RNA) where: Base-Base interactions energy: -176.835 where: short stacking energy: -87.527 Base-Backbone interact. energy: -0.757 local terms energy: -103.938896 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -26.607 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: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -212.102575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.102575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.102575 (E_RNA) where: Base-Base interactions energy: -127.248 where: short stacking energy: -76.402 Base-Backbone interact. energy: -0.244 local terms energy: -84.610949 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -16.496 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -14.906 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: 7, replica: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -200.941444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.941444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.941444 (E_RNA) where: Base-Base interactions energy: -115.158 where: short stacking energy: -72.121 Base-Backbone interact. energy: -0.083 local terms energy: -85.701323 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -15.070 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -19.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -194.724928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.724928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.724928 (E_RNA) where: Base-Base interactions energy: -114.434 where: short stacking energy: -61.281 Base-Backbone interact. energy: -0.141 local terms energy: -80.149565 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -11.475 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: 9, replica: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -112.389320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.389320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.389320 (E_RNA) where: Base-Base interactions energy: -57.663 where: short stacking energy: -57.663 Base-Backbone interact. energy: 1.101 local terms energy: -55.826693 where: bonds (distance) C4'-P energy: -13.007 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -12.720 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -3.740 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: 10, replica: 8 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -112.887923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.887923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.887923 (E_RNA) where: Base-Base interactions energy: -42.798 where: short stacking energy: -36.364 Base-Backbone interact. energy: -0.389 local terms energy: -69.700856 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -12.708 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -5.963 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: 1, replica: 3 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -327.466365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.466365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.466365 (E_RNA) where: Base-Base interactions energy: -221.284 where: short stacking energy: -107.043 Base-Backbone interact. energy: -0.029 local terms energy: -106.154234 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -33.254 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: 6 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -318.104805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.104805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.104805 (E_RNA) where: Base-Base interactions energy: -206.878 where: short stacking energy: -102.195 Base-Backbone interact. energy: -0.914 local terms energy: -110.312532 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -11.072 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -32.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -288.318814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.318814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.318814 (E_RNA) where: Base-Base interactions energy: -194.500 where: short stacking energy: -89.301 Base-Backbone interact. energy: -0.190 local terms energy: -93.629408 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -19.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -216.850755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.850755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.850755 (E_RNA) where: Base-Base interactions energy: -126.743 where: short stacking energy: -76.109 Base-Backbone interact. energy: 0.367 local terms energy: -90.474757 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -14.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -283.555850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.555850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.555850 (E_RNA) where: Base-Base interactions energy: -183.803 where: short stacking energy: -86.800 Base-Backbone interact. energy: -0.018 local terms energy: -99.734857 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -21.058 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -23.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -220.622499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.622499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.622499 (E_RNA) where: Base-Base interactions energy: -123.318 where: short stacking energy: -82.226 Base-Backbone interact. energy: -0.812 local terms energy: -96.492808 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -23.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -201.922796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.922796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.922796 (E_RNA) where: Base-Base interactions energy: -119.377 where: short stacking energy: -66.653 Base-Backbone interact. energy: -1.677 local terms energy: -80.868547 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -16.491 flat angles C4'-P-C4' energy: -13.755 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -13.446 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: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -180.116210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.116210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.116210 (E_RNA) where: Base-Base interactions energy: -98.930 where: short stacking energy: -57.042 Base-Backbone interact. energy: -0.027 local terms energy: -81.159744 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -17.287 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -10.701 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: 9, replica: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -118.839235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.839235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.839235 (E_RNA) where: Base-Base interactions energy: -50.304 where: short stacking energy: -50.177 Base-Backbone interact. energy: -0.080 local terms energy: -68.455212 where: bonds (distance) C4'-P energy: -11.132 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -15.009 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -11.288 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: 10, replica: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -114.114642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.114642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.114642 (E_RNA) where: Base-Base interactions energy: -56.033 where: short stacking energy: -43.863 Base-Backbone interact. energy: -1.139 local terms energy: -56.942248 where: bonds (distance) C4'-P energy: -9.545 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -5.220 tors. eta vs tors. theta energy: -6.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -334.997048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.997048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.997048 (E_RNA) where: Base-Base interactions energy: -223.242 where: short stacking energy: -107.612 Base-Backbone interact. energy: -0.004 local terms energy: -111.751100 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -17.361 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: 2, replica: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -292.041079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.041079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.041079 (E_RNA) where: Base-Base interactions energy: -196.023 where: short stacking energy: -92.169 Base-Backbone interact. energy: -1.063 local terms energy: -94.955270 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -18.909 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -22.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -316.456159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.456159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.456159 (E_RNA) where: Base-Base interactions energy: -206.922 where: short stacking energy: -103.558 Base-Backbone interact. energy: -0.011 local terms energy: -109.523034 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -15.158 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: 4, replica: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -265.944437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.944437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.944437 (E_RNA) where: Base-Base interactions energy: -177.964 where: short stacking energy: -83.690 Base-Backbone interact. energy: 1.105 local terms energy: -89.085600 where: bonds (distance) C4'-P energy: -9.930 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -16.063 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -25.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -211.948352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.948352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.948352 (E_RNA) where: Base-Base interactions energy: -129.123 where: short stacking energy: -77.524 Base-Backbone interact. energy: 0.218 local terms energy: -83.043804 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -11.841 flat angles C4'-P-C4' energy: -20.481 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -17.498 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: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -201.555351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.555351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.555351 (E_RNA) where: Base-Base interactions energy: -117.355 where: short stacking energy: -72.879 Base-Backbone interact. energy: -0.758 local terms energy: -83.441487 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -19.395 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: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -198.432540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.432540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.432540 (E_RNA) where: Base-Base interactions energy: -114.147 where: short stacking energy: -64.828 Base-Backbone interact. energy: 0.617 local terms energy: -84.902555 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -13.543 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -13.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -190.444587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.444587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.444587 (E_RNA) where: Base-Base interactions energy: -110.735 where: short stacking energy: -66.693 Base-Backbone interact. energy: -0.601 local terms energy: -79.108410 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -11.420 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: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -112.150226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.150226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.150226 (E_RNA) where: Base-Base interactions energy: -40.802 where: short stacking energy: -37.488 Base-Backbone interact. energy: -0.105 local terms energy: -71.242773 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -15.093 flat angles P-C4'-P energy: -6.005 tors. eta vs tors. theta energy: -9.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -100.781161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.781161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.781161 (E_RNA) where: Base-Base interactions energy: -46.155 where: short stacking energy: -29.760 Base-Backbone interact. energy: -0.477 local terms energy: -54.149184 where: bonds (distance) C4'-P energy: -8.526 bonds (distance) P-C4' energy: -13.712 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -0.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -330.196719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.196719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.196719 (E_RNA) where: Base-Base interactions energy: -217.339 where: short stacking energy: -100.779 Base-Backbone interact. energy: -0.012 local terms energy: -112.846334 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -31.801 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: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -309.777552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.777552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.777552 (E_RNA) where: Base-Base interactions energy: -207.310 where: short stacking energy: -100.880 Base-Backbone interact. energy: -0.373 local terms energy: -102.094827 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -10.518 tors. eta vs tors. theta energy: -28.444 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: 3, replica: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -296.871080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.871080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.871080 (E_RNA) where: Base-Base interactions energy: -186.937 where: short stacking energy: -106.735 Base-Backbone interact. energy: -0.110 local terms energy: -109.823813 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -28.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -299.269025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.269025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.269025 (E_RNA) where: Base-Base interactions energy: -197.771 where: short stacking energy: -99.574 Base-Backbone interact. energy: -0.290 local terms energy: -101.208169 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -24.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -223.368016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.368016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.368016 (E_RNA) where: Base-Base interactions energy: -126.886 where: short stacking energy: -79.133 Base-Backbone interact. energy: -0.221 local terms energy: -96.260387 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -21.505 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: 4 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -189.724443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.724443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.724443 (E_RNA) where: Base-Base interactions energy: -110.302 where: short stacking energy: -62.648 Base-Backbone interact. energy: -0.808 local terms energy: -78.614427 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -9.025 tors. eta vs tors. theta energy: -11.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -205.550098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.550098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.550098 (E_RNA) where: Base-Base interactions energy: -114.236 where: short stacking energy: -64.882 Base-Backbone interact. energy: -1.707 local terms energy: -89.607186 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -15.747 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: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -173.477170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.477170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.477170 (E_RNA) where: Base-Base interactions energy: -98.463 where: short stacking energy: -50.890 Base-Backbone interact. energy: -0.293 local terms energy: -74.720681 where: bonds (distance) C4'-P energy: -13.492 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -7.184 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: 9, replica: 8 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -103.473065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.473065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.473065 (E_RNA) where: Base-Base interactions energy: -48.256 where: short stacking energy: -24.312 Base-Backbone interact. energy: -0.830 local terms energy: -54.387173 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -4.767 tors. eta vs tors. theta energy: 1.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -108.683917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.683917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.683917 (E_RNA) where: Base-Base interactions energy: -46.799 where: short stacking energy: -43.691 Base-Backbone interact. energy: -0.764 local terms energy: -61.120906 where: bonds (distance) C4'-P energy: -5.335 bonds (distance) P-C4' energy: -12.145 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -8.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -338.551442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.551442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.551442 (E_RNA) where: Base-Base interactions energy: -221.456 where: short stacking energy: -114.185 Base-Backbone interact. energy: -0.415 local terms energy: -116.680573 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -35.333 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: 9 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -305.392039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.392039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.392039 (E_RNA) where: Base-Base interactions energy: -188.856 where: short stacking energy: -106.517 Base-Backbone interact. energy: -0.042 local terms energy: -116.494252 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -31.684 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: 3, replica: 10 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -307.452906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.452906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.452906 (E_RNA) where: Base-Base interactions energy: -200.594 where: short stacking energy: -102.606 Base-Backbone interact. energy: 0.495 local terms energy: -107.353673 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -29.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -297.995241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.995241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.995241 (E_RNA) where: Base-Base interactions energy: -192.934 where: short stacking energy: -92.424 Base-Backbone interact. energy: -1.343 local terms energy: -103.718279 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: -23.589 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: 289 Temperature: 1.100000 Total energy: -206.425267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.425267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.425267 (E_RNA) where: Base-Base interactions energy: -118.102 where: short stacking energy: -71.924 Base-Backbone interact. energy: 0.297 local terms energy: -88.620320 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -15.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -213.208049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.208049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.208049 (E_RNA) where: Base-Base interactions energy: -122.317 where: short stacking energy: -73.848 Base-Backbone interact. energy: -0.293 local terms energy: -90.598473 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -16.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -189.168616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.168616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.168616 (E_RNA) where: Base-Base interactions energy: -122.068 where: short stacking energy: -72.680 Base-Backbone interact. energy: -0.166 local terms energy: -66.935133 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -12.435 flat angles C4'-P-C4' energy: -13.754 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -12.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -178.580105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.580105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.580105 (E_RNA) where: Base-Base interactions energy: -92.414 where: short stacking energy: -56.456 Base-Backbone interact. energy: 3.077 local terms energy: -89.242352 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -22.404 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -12.443 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: 9, replica: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -113.411380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.411380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.411380 (E_RNA) where: Base-Base interactions energy: -43.558 where: short stacking energy: -43.558 Base-Backbone interact. energy: -0.254 local terms energy: -69.599031 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -2.005 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: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -103.682615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.682615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.682615 (E_RNA) where: Base-Base interactions energy: -40.287 where: short stacking energy: -38.547 Base-Backbone interact. energy: 1.854 local terms energy: -65.249159 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -14.180 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -0.331 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: 1, replica: 3 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -329.449622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.449622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.449622 (E_RNA) where: Base-Base interactions energy: -216.720 where: short stacking energy: -97.278 Base-Backbone interact. energy: -0.002 local terms energy: -112.727561 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -32.481 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: 9 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -301.990755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.990755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.990755 (E_RNA) where: Base-Base interactions energy: -195.023 where: short stacking energy: -97.582 Base-Backbone interact. energy: -0.418 local terms energy: -106.549744 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -26.275 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: 3, replica: 10 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -313.738764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.738764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.738764 (E_RNA) where: Base-Base interactions energy: -203.200 where: short stacking energy: -103.104 Base-Backbone interact. energy: -0.148 local terms energy: -110.390064 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -30.496 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: 4, replica: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -300.358674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.358674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.358674 (E_RNA) where: Base-Base interactions energy: -189.187 where: short stacking energy: -92.355 Base-Backbone interact. energy: -0.186 local terms energy: -110.985901 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -21.257 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -30.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -213.476135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.476135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.476135 (E_RNA) where: Base-Base interactions energy: -118.182 where: short stacking energy: -77.404 Base-Backbone interact. energy: -0.360 local terms energy: -94.934138 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -20.492 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: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -205.141295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.141295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.141295 (E_RNA) where: Base-Base interactions energy: -127.897 where: short stacking energy: -83.815 Base-Backbone interact. energy: 1.731 local terms energy: -78.975501 where: bonds (distance) C4'-P energy: -13.599 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -8.491 tors. eta vs tors. theta energy: -16.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -194.503534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.503534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.503534 (E_RNA) where: Base-Base interactions energy: -110.517 where: short stacking energy: -63.238 Base-Backbone interact. energy: -0.317 local terms energy: -83.669224 where: bonds (distance) C4'-P energy: -14.356 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -13.394 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: 4 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -176.823324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.823324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.823324 (E_RNA) where: Base-Base interactions energy: -94.394 where: short stacking energy: -62.118 Base-Backbone interact. energy: -0.583 local terms energy: -81.846441 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -12.645 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -16.298 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: 9, replica: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -102.277350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.277350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.277350 (E_RNA) where: Base-Base interactions energy: -36.767 where: short stacking energy: -33.859 Base-Backbone interact. energy: -0.566 local terms energy: -64.944508 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -14.959 flat angles P-C4'-P energy: -8.183 tors. eta vs tors. theta energy: -4.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -109.319520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.319520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.319520 (E_RNA) where: Base-Base interactions energy: -43.629 where: short stacking energy: -38.322 Base-Backbone interact. energy: -0.084 local terms energy: -65.607244 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -15.209 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -5.048 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: 3 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -324.299845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.299845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.299845 (E_RNA) where: Base-Base interactions energy: -218.049 where: short stacking energy: -112.060 Base-Backbone interact. energy: -0.928 local terms energy: -105.323520 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -29.677 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: 10 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -309.354068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.354068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.354068 (E_RNA) where: Base-Base interactions energy: -206.590 where: short stacking energy: -98.213 Base-Backbone interact. energy: -0.517 local terms energy: -102.247813 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -27.932 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: 9 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -290.334420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.334420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.334420 (E_RNA) where: Base-Base interactions energy: -186.074 where: short stacking energy: -87.843 Base-Backbone interact. energy: -0.039 local terms energy: -104.221816 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -22.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -292.628443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.628443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.628443 (E_RNA) where: Base-Base interactions energy: -195.533 where: short stacking energy: -92.717 Base-Backbone interact. energy: -0.754 local terms energy: -96.341766 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -23.574 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: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -216.094880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.094880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.094880 (E_RNA) where: Base-Base interactions energy: -125.601 where: short stacking energy: -72.866 Base-Backbone interact. energy: -0.263 local terms energy: -90.231297 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -11.634 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: 6, replica: 2 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -196.517541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.517541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.517541 (E_RNA) where: Base-Base interactions energy: -120.766 where: short stacking energy: -70.173 Base-Backbone interact. energy: -0.247 local terms energy: -75.504328 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -11.869 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -16.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -203.150491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.150491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.150491 (E_RNA) where: Base-Base interactions energy: -119.236 where: short stacking energy: -68.027 Base-Backbone interact. energy: -0.161 local terms energy: -83.753071 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -11.420 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: 8, replica: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -138.077158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.077158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.077158 (E_RNA) where: Base-Base interactions energy: -73.595 where: short stacking energy: -46.188 Base-Backbone interact. energy: 0.445 local terms energy: -64.926919 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -15.796 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: 0.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -162.797513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.797513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.797513 (E_RNA) where: Base-Base interactions energy: -95.822 where: short stacking energy: -48.772 Base-Backbone interact. energy: 0.269 local terms energy: -67.243943 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -8.009 tors. eta vs tors. theta energy: -1.182 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: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -141.644517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.644517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.644517 (E_RNA) where: Base-Base interactions energy: -76.045 where: short stacking energy: -45.172 Base-Backbone interact. energy: 0.015 local terms energy: -65.613880 where: bonds (distance) C4'-P energy: -12.289 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -13.526 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -9.882 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: 1, replica: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -324.423771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.423771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.423771 (E_RNA) where: Base-Base interactions energy: -212.807 where: short stacking energy: -101.584 Base-Backbone interact. energy: -1.171 local terms energy: -110.445674 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -29.884 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: 2, replica: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -320.986072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.986072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.986072 (E_RNA) where: Base-Base interactions energy: -216.563 where: short stacking energy: -89.838 Base-Backbone interact. energy: -0.261 local terms energy: -104.161382 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -15.915 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -31.686 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: 292 Temperature: 1.000000 Total energy: -290.993976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.993976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.993976 (E_RNA) where: Base-Base interactions energy: -194.723 where: short stacking energy: -90.520 Base-Backbone interact. energy: -0.312 local terms energy: -95.958546 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -23.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -277.544404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.544404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.544404 (E_RNA) where: Base-Base interactions energy: -182.248 where: short stacking energy: -91.680 Base-Backbone interact. energy: -0.084 local terms energy: -95.213000 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -21.163 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -25.305 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: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -211.837111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.837111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.837111 (E_RNA) where: Base-Base interactions energy: -131.233 where: short stacking energy: -82.140 Base-Backbone interact. energy: -0.242 local terms energy: -80.362024 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -12.543 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -13.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -198.607388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.607388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.607388 (E_RNA) where: Base-Base interactions energy: -116.427 where: short stacking energy: -65.010 Base-Backbone interact. energy: -0.130 local terms energy: -82.050422 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -10.880 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: 292 Temperature: 1.200000 Total energy: -195.137216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.137216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.137216 (E_RNA) where: Base-Base interactions energy: -110.531 where: short stacking energy: -61.880 Base-Backbone interact. energy: -0.374 local terms energy: -84.231922 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -15.060 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: 8, replica: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -124.226715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.226715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.226715 (E_RNA) where: Base-Base interactions energy: -62.194 where: short stacking energy: -35.747 Base-Backbone interact. energy: -0.428 local terms energy: -61.604879 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -7.679 tors. eta vs tors. theta energy: -0.911 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: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -121.930619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.930619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.930619 (E_RNA) where: Base-Base interactions energy: -67.974 where: short stacking energy: -25.147 Base-Backbone interact. energy: -0.569 local terms energy: -53.387392 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -10.800 flat angles P-C4'-P energy: -8.649 tors. eta vs tors. theta energy: 4.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -113.497084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.497084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.497084 (E_RNA) where: Base-Base interactions energy: -46.863 where: short stacking energy: -46.863 Base-Backbone interact. energy: -0.225 local terms energy: -66.409945 where: bonds (distance) C4'-P energy: -11.635 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -12.238 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -7.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -322.301531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.301531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.301531 (E_RNA) where: Base-Base interactions energy: -215.294 where: short stacking energy: -99.107 Base-Backbone interact. energy: -0.355 local terms energy: -106.652576 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -23.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -319.959672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.959672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.959672 (E_RNA) where: Base-Base interactions energy: -204.190 where: short stacking energy: -105.007 Base-Backbone interact. energy: -0.695 local terms energy: -115.074150 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -33.050 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: 3, replica: 3 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -318.060028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.060028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.060028 (E_RNA) where: Base-Base interactions energy: -205.307 where: short stacking energy: -100.265 Base-Backbone interact. energy: -0.165 local terms energy: -112.587907 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -28.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -276.718841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.718841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.718841 (E_RNA) where: Base-Base interactions energy: -171.868 where: short stacking energy: -97.065 Base-Backbone interact. energy: -0.104 local terms energy: -104.746874 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -20.913 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -22.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -218.669040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.669040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.669040 (E_RNA) where: Base-Base interactions energy: -130.142 where: short stacking energy: -67.421 Base-Backbone interact. energy: -0.415 local terms energy: -88.112216 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -14.693 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: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -197.708444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.708444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.708444 (E_RNA) where: Base-Base interactions energy: -116.778 where: short stacking energy: -64.260 Base-Backbone interact. energy: -1.000 local terms energy: -79.930825 where: bonds (distance) C4'-P energy: -13.566 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -12.738 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: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -176.135696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.135696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.135696 (E_RNA) where: Base-Base interactions energy: -104.843 where: short stacking energy: -61.155 Base-Backbone interact. energy: -0.330 local terms energy: -70.963383 where: bonds (distance) C4'-P energy: -13.288 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -6.870 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: 8, replica: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -121.762500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.762500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.762500 (E_RNA) where: Base-Base interactions energy: -50.522 where: short stacking energy: -42.724 Base-Backbone interact. energy: -0.397 local terms energy: -70.842735 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -16.552 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -6.593 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: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -114.311294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.311294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.311294 (E_RNA) where: Base-Base interactions energy: -38.835 where: short stacking energy: -37.824 Base-Backbone interact. energy: -0.701 local terms energy: -74.775379 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -15.651 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -5.039 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: 293 Temperature: 1.350000 Total energy: -108.650213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.650213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.650213 (E_RNA) where: Base-Base interactions energy: -41.833 where: short stacking energy: -39.931 Base-Backbone interact. energy: 0.234 local terms energy: -67.051509 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -3.879 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: 1, replica: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -324.277311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.277311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.277311 (E_RNA) where: Base-Base interactions energy: -220.988 where: short stacking energy: -83.854 Base-Backbone interact. energy: 0.109 local terms energy: -103.398428 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -21.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -301.121112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.121112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.121112 (E_RNA) where: Base-Base interactions energy: -193.734 where: short stacking energy: -102.215 Base-Backbone interact. energy: -0.411 local terms energy: -106.975827 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -27.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -267.127596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.127596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.127596 (E_RNA) where: Base-Base interactions energy: -169.508 where: short stacking energy: -89.629 Base-Backbone interact. energy: -0.049 local terms energy: -97.570919 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -18.287 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -23.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -294.715531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.715531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.715531 (E_RNA) where: Base-Base interactions energy: -201.123 where: short stacking energy: -88.389 Base-Backbone interact. energy: -1.033 local terms energy: -92.559796 where: bonds (distance) C4'-P energy: -15.114 bonds (distance) P-C4' energy: -15.010 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -25.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -203.241714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.241714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.241714 (E_RNA) where: Base-Base interactions energy: -127.926 where: short stacking energy: -75.414 Base-Backbone interact. energy: 0.776 local terms energy: -76.091736 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -9.731 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: 6, replica: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -186.687699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.687699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.687699 (E_RNA) where: Base-Base interactions energy: -109.419 where: short stacking energy: -55.735 Base-Backbone interact. energy: -0.192 local terms energy: -77.076458 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -8.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -193.801146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.801146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.801146 (E_RNA) where: Base-Base interactions energy: -114.100 where: short stacking energy: -65.094 Base-Backbone interact. energy: -1.515 local terms energy: -78.186462 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -11.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -124.336061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.336061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.336061 (E_RNA) where: Base-Base interactions energy: -47.339 where: short stacking energy: -46.185 Base-Backbone interact. energy: -0.259 local terms energy: -76.737896 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -5.824 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: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -105.942016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.942016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.942016 (E_RNA) where: Base-Base interactions energy: -39.516 where: short stacking energy: -25.040 Base-Backbone interact. energy: -0.270 local terms energy: -66.156121 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -17.357 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -2.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -107.619451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.619451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.619451 (E_RNA) where: Base-Base interactions energy: -34.602 where: short stacking energy: -34.197 Base-Backbone interact. energy: 0.261 local terms energy: -73.278500 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -3.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -327.092567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.092567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.092567 (E_RNA) where: Base-Base interactions energy: -220.187 where: short stacking energy: -94.356 Base-Backbone interact. energy: -1.121 local terms energy: -105.784379 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -21.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -305.285968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.285968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.285968 (E_RNA) where: Base-Base interactions energy: -203.423 where: short stacking energy: -100.044 Base-Backbone interact. energy: -0.634 local terms energy: -101.228343 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -28.588 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: 9 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -287.373559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.373559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.373559 (E_RNA) where: Base-Base interactions energy: -186.826 where: short stacking energy: -97.587 Base-Backbone interact. energy: -0.559 local terms energy: -99.988908 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -25.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -285.019127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.019127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.019127 (E_RNA) where: Base-Base interactions energy: -185.802 where: short stacking energy: -75.246 Base-Backbone interact. energy: -1.146 local terms energy: -98.071417 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -20.750 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: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -215.586487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.586487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.586487 (E_RNA) where: Base-Base interactions energy: -128.233 where: short stacking energy: -82.447 Base-Backbone interact. energy: -0.192 local terms energy: -87.161978 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -13.607 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: 6, replica: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -209.769049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.769049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.769049 (E_RNA) where: Base-Base interactions energy: -131.548 where: short stacking energy: -81.510 Base-Backbone interact. energy: -0.129 local terms energy: -78.091917 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -9.811 tors. eta vs tors. theta energy: -19.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -194.473275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.473275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.473275 (E_RNA) where: Base-Base interactions energy: -116.249 where: short stacking energy: -73.520 Base-Backbone interact. energy: -0.436 local terms energy: -77.788191 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -18.460 flat angles P-C4'-P energy: -7.303 tors. eta vs tors. theta energy: -17.199 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: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -115.280995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.280995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.280995 (E_RNA) where: Base-Base interactions energy: -49.318 where: short stacking energy: -48.795 Base-Backbone interact. energy: 3.187 local terms energy: -69.150600 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: -3.641 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: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -109.570144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.570144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.570144 (E_RNA) where: Base-Base interactions energy: -42.350 where: short stacking energy: -37.404 Base-Backbone interact. energy: -0.107 local terms energy: -67.113162 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -12.514 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -2.471 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: 10, replica: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -106.254510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.254510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.254510 (E_RNA) where: Base-Base interactions energy: -35.669 where: short stacking energy: -35.256 Base-Backbone interact. energy: -0.232 local terms energy: -70.352892 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -9.850 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -3.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -323.024713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.024713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.024713 (E_RNA) where: Base-Base interactions energy: -207.889 where: short stacking energy: -100.173 Base-Backbone interact. energy: -1.662 local terms energy: -113.474284 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -16.584 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -31.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -313.179202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.179202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.179202 (E_RNA) where: Base-Base interactions energy: -206.436 where: short stacking energy: -92.564 Base-Backbone interact. energy: -0.469 local terms energy: -106.273854 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -23.023 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: 3, replica: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -315.722268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.722268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.722268 (E_RNA) where: Base-Base interactions energy: -213.862 where: short stacking energy: -99.775 Base-Backbone interact. energy: -0.620 local terms energy: -101.240351 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -28.191 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: 296 Temperature: 1.050000 Total energy: -265.373824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.373824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.373824 (E_RNA) where: Base-Base interactions energy: -177.013 where: short stacking energy: -87.802 Base-Backbone interact. energy: -0.129 local terms energy: -88.232051 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -17.698 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: 5, replica: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -225.380340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.380340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.380340 (E_RNA) where: Base-Base interactions energy: -134.308 where: short stacking energy: -88.694 Base-Backbone interact. energy: -0.303 local terms energy: -90.770278 where: bonds (distance) C4'-P energy: -14.444 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -18.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -219.351612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.351612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.351612 (E_RNA) where: Base-Base interactions energy: -126.210 where: short stacking energy: -75.215 Base-Backbone interact. energy: -0.005 local terms energy: -93.136218 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -21.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -203.147000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.147000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.147000 (E_RNA) where: Base-Base interactions energy: -122.778 where: short stacking energy: -74.977 Base-Backbone interact. energy: 0.039 local terms energy: -80.407425 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -15.193 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -14.043 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: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -182.936892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.936892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.936892 (E_RNA) where: Base-Base interactions energy: -97.248 where: short stacking energy: -56.703 Base-Backbone interact. energy: -2.157 local terms energy: -83.532517 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -13.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -101.659755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.659755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.659755 (E_RNA) where: Base-Base interactions energy: -38.218 where: short stacking energy: -27.524 Base-Backbone interact. energy: -0.520 local terms energy: -62.921625 where: bonds (distance) C4'-P energy: -9.545 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -20.384 flat angles P-C4'-P energy: -7.631 tors. eta vs tors. theta energy: -1.439 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: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -119.324405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.324405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.324405 (E_RNA) where: Base-Base interactions energy: -39.714 where: short stacking energy: -37.140 Base-Backbone interact. energy: -0.135 local terms energy: -79.475311 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -3.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -319.114427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.114427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.114427 (E_RNA) where: Base-Base interactions energy: -202.676 where: short stacking energy: -101.174 Base-Backbone interact. energy: -0.011 local terms energy: -116.426742 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -29.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -319.862610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.862610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.862610 (E_RNA) where: Base-Base interactions energy: -210.833 where: short stacking energy: -108.006 Base-Backbone interact. energy: -1.338 local terms energy: -107.692420 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -32.061 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: 3, replica: 10 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -312.036287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.036287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.036287 (E_RNA) where: Base-Base interactions energy: -212.842 where: short stacking energy: -97.063 Base-Backbone interact. energy: -0.208 local terms energy: -98.986952 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -26.352 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: 4, replica: 9 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -258.590816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.590816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.590816 (E_RNA) where: Base-Base interactions energy: -165.766 where: short stacking energy: -101.358 Base-Backbone interact. energy: -0.473 local terms energy: -92.352372 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -26.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -217.403773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.403773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.403773 (E_RNA) where: Base-Base interactions energy: -129.844 where: short stacking energy: -81.157 Base-Backbone interact. energy: -0.033 local terms energy: -87.527186 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -16.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -214.154429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.154429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.154429 (E_RNA) where: Base-Base interactions energy: -123.329 where: short stacking energy: -76.679 Base-Backbone interact. energy: -0.116 local terms energy: -90.709410 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -15.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -196.866020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.866020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.866020 (E_RNA) where: Base-Base interactions energy: -122.020 where: short stacking energy: -73.269 Base-Backbone interact. energy: -0.036 local terms energy: -74.809573 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -16.717 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -5.306 tors. eta vs tors. theta energy: -16.320 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: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -185.479169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.479169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.479169 (E_RNA) where: Base-Base interactions energy: -105.757 where: short stacking energy: -60.616 Base-Backbone interact. energy: -0.208 local terms energy: -79.514567 where: bonds (distance) C4'-P energy: -12.990 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -14.172 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: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -131.807412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.807412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.807412 (E_RNA) where: Base-Base interactions energy: -62.888 where: short stacking energy: -35.541 Base-Backbone interact. energy: -0.413 local terms energy: -68.506718 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -14.989 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -4.065 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: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -106.351215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.351215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.351215 (E_RNA) where: Base-Base interactions energy: -44.388 where: short stacking energy: -32.854 Base-Backbone interact. energy: -0.924 local terms energy: -61.039069 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -13.249 flat angles C4'-P-C4' energy: -12.641 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -2.352 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: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -320.189435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.189435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.189435 (E_RNA) where: Base-Base interactions energy: -207.327 where: short stacking energy: -106.256 Base-Backbone interact. energy: -0.011 local terms energy: -112.851740 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -31.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -320.459449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.459449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.459449 (E_RNA) where: Base-Base interactions energy: -211.998 where: short stacking energy: -84.654 Base-Backbone interact. energy: -0.451 local terms energy: -108.011046 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -28.013 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: 3, replica: 10 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -321.448578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.448578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.448578 (E_RNA) where: Base-Base interactions energy: -220.390 where: short stacking energy: -92.268 Base-Backbone interact. energy: -0.360 local terms energy: -100.698496 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -16.472 flat angles C4'-P-C4' energy: -17.112 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -26.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -254.948701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.948701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.948701 (E_RNA) where: Base-Base interactions energy: -163.285 where: short stacking energy: -92.279 Base-Backbone interact. energy: -0.090 local terms energy: -91.573808 where: bonds (distance) C4'-P energy: -11.664 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -25.392 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: 5 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -209.275072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.275072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.275072 (E_RNA) where: Base-Base interactions energy: -126.378 where: short stacking energy: -76.580 Base-Backbone interact. energy: -0.880 local terms energy: -82.017423 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -11.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -209.441916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.441916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.441916 (E_RNA) where: Base-Base interactions energy: -130.865 where: short stacking energy: -70.800 Base-Backbone interact. energy: -0.571 local terms energy: -78.005964 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -10.763 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: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -177.152168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.152168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.152168 (E_RNA) where: Base-Base interactions energy: -117.301 where: short stacking energy: -53.544 Base-Backbone interact. energy: 0.308 local terms energy: -60.158917 where: bonds (distance) C4'-P energy: -9.711 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -12.303 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -7.149 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: 2 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -204.939209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.939209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.939209 (E_RNA) where: Base-Base interactions energy: -112.162 where: short stacking energy: -63.386 Base-Backbone interact. energy: -0.187 local terms energy: -92.589883 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -16.136 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: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -122.074959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.074959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.074959 (E_RNA) where: Base-Base interactions energy: -51.611 where: short stacking energy: -42.844 Base-Backbone interact. energy: -0.642 local terms energy: -69.821522 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -18.761 flat angles P-C4'-P energy: -6.550 tors. eta vs tors. theta energy: -9.253 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: 10, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -148.036823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.036823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.036823 (E_RNA) where: Base-Base interactions energy: -75.504 where: short stacking energy: -44.679 Base-Backbone interact. energy: -0.945 local terms energy: -71.587888 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -13.967 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -11.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -330.130896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.130896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.130896 (E_RNA) where: Base-Base interactions energy: -214.964 where: short stacking energy: -113.644 Base-Backbone interact. energy: -0.319 local terms energy: -114.847270 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -34.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -316.175372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.175372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.175372 (E_RNA) where: Base-Base interactions energy: -208.846 where: short stacking energy: -104.596 Base-Backbone interact. energy: -0.217 local terms energy: -107.112751 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -15.736 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -31.552 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: 10 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -314.445709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.445709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.445709 (E_RNA) where: Base-Base interactions energy: -213.879 where: short stacking energy: -95.312 Base-Backbone interact. energy: -0.856 local terms energy: -99.709944 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -15.470 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -26.210 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: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -265.476678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.476678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.476678 (E_RNA) where: Base-Base interactions energy: -157.302 where: short stacking energy: -92.972 Base-Backbone interact. energy: -0.373 local terms energy: -107.800863 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -22.066 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -29.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -228.980907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.980907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.980907 (E_RNA) where: Base-Base interactions energy: -133.823 where: short stacking energy: -88.016 Base-Backbone interact. energy: -0.433 local terms energy: -94.725018 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -23.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -235.611659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.611659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.611659 (E_RNA) where: Base-Base interactions energy: -140.327 where: short stacking energy: -67.922 Base-Backbone interact. energy: -0.642 local terms energy: -94.642743 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -17.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -197.288421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.288421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.288421 (E_RNA) where: Base-Base interactions energy: -118.158 where: short stacking energy: -78.209 Base-Backbone interact. energy: -0.140 local terms energy: -78.990346 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -16.637 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -10.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -117.813953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.813953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.813953 (E_RNA) where: Base-Base interactions energy: -49.578 where: short stacking energy: -49.252 Base-Backbone interact. energy: -0.718 local terms energy: -67.518170 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -15.114 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -7.504 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: 2 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -176.560399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.560399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.560399 (E_RNA) where: Base-Base interactions energy: -96.079 where: short stacking energy: -59.119 Base-Backbone interact. energy: 0.241 local terms energy: -80.722594 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -10.160 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: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -143.184735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.184735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.184735 (E_RNA) where: Base-Base interactions energy: -75.002 where: short stacking energy: -45.002 Base-Backbone interact. energy: -0.136 local terms energy: -68.046637 where: bonds (distance) C4'-P energy: -11.396 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -16.169 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -7.585 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: 1, replica: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -322.612723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.612723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.612723 (E_RNA) where: Base-Base interactions energy: -211.522 where: short stacking energy: -110.537 Base-Backbone interact. energy: -0.428 local terms energy: -110.662855 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -31.040 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: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -310.840029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.840029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.840029 (E_RNA) where: Base-Base interactions energy: -207.561 where: short stacking energy: -105.720 Base-Backbone interact. energy: -0.008 local terms energy: -103.271315 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -21.319 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -30.135 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: 3, replica: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -317.030481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.030481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.030481 (E_RNA) where: Base-Base interactions energy: -214.008 where: short stacking energy: -95.001 Base-Backbone interact. energy: 0.096 local terms energy: -103.118275 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -16.982 flat angles P-C4'-P energy: -12.522 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: 4, replica: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -291.130511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.130511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.130511 (E_RNA) where: Base-Base interactions energy: -190.976 where: short stacking energy: -90.501 Base-Backbone interact. energy: -0.184 local terms energy: -99.970486 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -24.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -244.702575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.702575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.702575 (E_RNA) where: Base-Base interactions energy: -161.492 where: short stacking energy: -86.274 Base-Backbone interact. energy: -0.105 local terms energy: -83.104976 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -10.732 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -15.493 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: 6, replica: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -213.082337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.082337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.082337 (E_RNA) where: Base-Base interactions energy: -127.754 where: short stacking energy: -82.722 Base-Backbone interact. energy: 1.575 local terms energy: -86.903372 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -9.175 tors. eta vs tors. theta energy: -21.025 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: 7 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -189.871309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.871309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.871309 (E_RNA) where: Base-Base interactions energy: -99.142 where: short stacking energy: -61.849 Base-Backbone interact. energy: -0.245 local terms energy: -90.484294 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -13.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -137.678373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.678373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.678373 (E_RNA) where: Base-Base interactions energy: -69.110 where: short stacking energy: -55.265 Base-Backbone interact. energy: -0.162 local terms energy: -68.405995 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -15.391 flat angles P-C4'-P energy: -8.881 tors. eta vs tors. theta energy: -11.376 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: 9, replica: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -172.579006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.579006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.579006 (E_RNA) where: Base-Base interactions energy: -112.888 where: short stacking energy: -52.391 Base-Backbone interact. energy: -0.265 local terms energy: -59.426279 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -10.905 flat angles C4'-P-C4' energy: -16.322 flat angles P-C4'-P energy: -7.447 tors. eta vs tors. theta energy: -8.707 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: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -130.799068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.799068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.799068 (E_RNA) where: Base-Base interactions energy: -59.015 where: short stacking energy: -48.661 Base-Backbone interact. energy: -0.093 local terms energy: -71.690346 where: bonds (distance) C4'-P energy: -14.033 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -7.770 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -14.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -328.057441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.057441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.057441 (E_RNA) where: Base-Base interactions energy: -220.347 where: short stacking energy: -104.115 Base-Backbone interact. energy: -0.069 local terms energy: -107.640861 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -32.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -323.307812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.307812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.307812 (E_RNA) where: Base-Base interactions energy: -218.797 where: short stacking energy: -94.942 Base-Backbone interact. energy: -0.808 local terms energy: -103.702036 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -27.502 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: 3, replica: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -305.783336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.783336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.783336 (E_RNA) where: Base-Base interactions energy: -196.755 where: short stacking energy: -100.576 Base-Backbone interact. energy: -0.080 local terms energy: -108.947991 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -28.529 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: 9 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -281.893946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.893946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.893946 (E_RNA) where: Base-Base interactions energy: -179.922 where: short stacking energy: -99.340 Base-Backbone interact. energy: -0.694 local terms energy: -101.278293 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -27.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -255.001941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.001941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.001941 (E_RNA) where: Base-Base interactions energy: -162.678 where: short stacking energy: -73.076 Base-Backbone interact. energy: -0.642 local terms energy: -91.682086 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -17.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -199.364353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.364353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.364353 (E_RNA) where: Base-Base interactions energy: -119.453 where: short stacking energy: -58.384 Base-Backbone interact. energy: -0.095 local terms energy: -79.816442 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -15.428 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -9.320 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: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -184.486903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.486903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.486903 (E_RNA) where: Base-Base interactions energy: -109.864 where: short stacking energy: -62.853 Base-Backbone interact. energy: -0.005 local terms energy: -74.617046 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -11.947 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -17.141 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: 2 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -164.141584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.141584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.141584 (E_RNA) where: Base-Base interactions energy: -91.163 where: short stacking energy: -45.867 Base-Backbone interact. energy: 0.681 local terms energy: -73.659972 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -19.318 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -7.326 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: 1 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -112.985614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.985614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.985614 (E_RNA) where: Base-Base interactions energy: -50.627 where: short stacking energy: -47.463 Base-Backbone interact. energy: -1.367 local terms energy: -60.991484 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -15.367 flat angles P-C4'-P energy: -4.958 tors. eta vs tors. theta energy: -5.556 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: 10, replica: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -110.593215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.593215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.593215 (E_RNA) where: Base-Base interactions energy: -47.193 where: short stacking energy: -40.562 Base-Backbone interact. energy: -0.095 local terms energy: -63.304996 where: bonds (distance) C4'-P energy: -12.951 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -14.622 flat angles P-C4'-P energy: -7.433 tors. eta vs tors. theta energy: -3.053 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: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -323.379534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.379534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.379534 (E_RNA) where: Base-Base interactions energy: -213.622 where: short stacking energy: -100.150 Base-Backbone interact. energy: -0.562 local terms energy: -109.194801 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -33.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -321.139825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.139825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.139825 (E_RNA) where: Base-Base interactions energy: -217.199 where: short stacking energy: -100.121 Base-Backbone interact. energy: -0.392 local terms energy: -103.548363 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -27.798 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: 3, replica: 9 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -272.701292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.701292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.701292 (E_RNA) where: Base-Base interactions energy: -171.434 where: short stacking energy: -90.213 Base-Backbone interact. energy: -0.864 local terms energy: -100.403182 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -9.705 tors. eta vs tors. theta energy: -22.419 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: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -288.340473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.340473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.340473 (E_RNA) where: Base-Base interactions energy: -182.891 where: short stacking energy: -84.766 Base-Backbone interact. energy: -0.682 local terms energy: -104.767442 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -28.917 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: 5, replica: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -226.507891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.507891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.507891 (E_RNA) where: Base-Base interactions energy: -139.759 where: short stacking energy: -70.824 Base-Backbone interact. energy: -0.079 local terms energy: -86.669558 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -14.629 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: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -210.374850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.374850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.374850 (E_RNA) where: Base-Base interactions energy: -122.291 where: short stacking energy: -68.169 Base-Backbone interact. energy: -0.161 local terms energy: -87.923055 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -7.313 tors. eta vs tors. theta energy: -13.909 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: 7, replica: 7 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -194.576596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.576596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.576596 (E_RNA) where: Base-Base interactions energy: -110.735 where: short stacking energy: -74.444 Base-Backbone interact. energy: -0.020 local terms energy: -83.821578 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -9.448 tors. eta vs tors. theta energy: -17.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -190.995097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.995097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.995097 (E_RNA) where: Base-Base interactions energy: -109.508 where: short stacking energy: -66.721 Base-Backbone interact. energy: -0.044 local terms energy: -81.443320 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -12.496 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: -14.258 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: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -129.036010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.036010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.036010 (E_RNA) where: Base-Base interactions energy: -49.190 where: short stacking energy: -49.190 Base-Backbone interact. energy: -0.143 local terms energy: -79.702320 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -11.780 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -15.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -113.023872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.023872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.023872 (E_RNA) where: Base-Base interactions energy: -40.529 where: short stacking energy: -40.529 Base-Backbone interact. energy: -0.390 local terms energy: -72.105093 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -14.791 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -2.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -329.493828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.493828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.493828 (E_RNA) where: Base-Base interactions energy: -216.006 where: short stacking energy: -102.928 Base-Backbone interact. energy: -0.004 local terms energy: -113.484234 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -35.380 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: 2, replica: 10 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -318.980817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.980817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.980817 (E_RNA) where: Base-Base interactions energy: -217.400 where: short stacking energy: -99.935 Base-Backbone interact. energy: -1.311 local terms energy: -100.269590 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -24.793 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: 9 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -286.276562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.276562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.276562 (E_RNA) where: Base-Base interactions energy: -183.986 where: short stacking energy: -92.020 Base-Backbone interact. energy: -0.013 local terms energy: -102.277273 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -25.718 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: 4, replica: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -304.004701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.004701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.004701 (E_RNA) where: Base-Base interactions energy: -203.334 where: short stacking energy: -96.443 Base-Backbone interact. energy: -0.700 local terms energy: -99.970810 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -19.191 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -25.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -236.194268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.194268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.194268 (E_RNA) where: Base-Base interactions energy: -138.264 where: short stacking energy: -84.078 Base-Backbone interact. energy: 0.594 local terms energy: -98.525062 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -22.443 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: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -211.861317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.861317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.861317 (E_RNA) where: Base-Base interactions energy: -125.274 where: short stacking energy: -77.068 Base-Backbone interact. energy: -0.442 local terms energy: -86.145717 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -15.339 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: 7 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -195.022806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.022806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.022806 (E_RNA) where: Base-Base interactions energy: -107.898 where: short stacking energy: -63.558 Base-Backbone interact. energy: -0.034 local terms energy: -87.090619 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -11.471 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: 8, replica: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -192.038635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.038635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.038635 (E_RNA) where: Base-Base interactions energy: -118.149 where: short stacking energy: -75.322 Base-Backbone interact. energy: 0.257 local terms energy: -74.146130 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -17.398 flat angles C4'-P-C4' energy: -18.798 flat angles P-C4'-P energy: -9.200 tors. eta vs tors. theta energy: -12.285 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: 9, replica: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -119.745750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.745750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.745750 (E_RNA) where: Base-Base interactions energy: -48.528 where: short stacking energy: -35.595 Base-Backbone interact. energy: 0.171 local terms energy: -71.389347 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: 0.467 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: 10, replica: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -112.677188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.677188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.677188 (E_RNA) where: Base-Base interactions energy: -51.106 where: short stacking energy: -43.256 Base-Backbone interact. energy: 0.068 local terms energy: -61.639796 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -9.096 tors. eta vs tors. theta energy: 1.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -335.818625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.818625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.818625 (E_RNA) where: Base-Base interactions energy: -223.570 where: short stacking energy: -113.726 Base-Backbone interact. energy: 2.272 local terms energy: -114.520423 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -32.425 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: 10 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -310.384077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.384077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.384077 (E_RNA) where: Base-Base interactions energy: -218.429 where: short stacking energy: -100.644 Base-Backbone interact. energy: -0.371 local terms energy: -91.584091 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -15.139 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -22.573 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: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -306.119462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.119462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.119462 (E_RNA) where: Base-Base interactions energy: -199.663 where: short stacking energy: -97.979 Base-Backbone interact. energy: -0.005 local terms energy: -106.451915 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -28.937 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: 9 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -283.484485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.484485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.484485 (E_RNA) where: Base-Base interactions energy: -181.545 where: short stacking energy: -95.473 Base-Backbone interact. energy: -0.631 local terms energy: -101.308320 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -29.092 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: 5 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -227.619650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.619650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.619650 (E_RNA) where: Base-Base interactions energy: -141.052 where: short stacking energy: -72.389 Base-Backbone interact. energy: -0.359 local terms energy: -86.208334 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -19.990 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -11.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -223.786967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.786967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.786967 (E_RNA) where: Base-Base interactions energy: -131.320 where: short stacking energy: -69.016 Base-Backbone interact. energy: -0.977 local terms energy: -91.490597 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -18.190 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -16.944 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: 7, replica: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -201.086667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.086667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.086667 (E_RNA) where: Base-Base interactions energy: -118.301 where: short stacking energy: -67.366 Base-Backbone interact. energy: 0.021 local terms energy: -82.807155 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -15.129 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -15.797 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: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -195.236090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.236090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.236090 (E_RNA) where: Base-Base interactions energy: -119.191 where: short stacking energy: -78.102 Base-Backbone interact. energy: -0.565 local terms energy: -75.479475 where: bonds (distance) C4'-P energy: -14.236 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -19.240 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -14.191 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: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -119.484266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.484266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.484266 (E_RNA) where: Base-Base interactions energy: -66.232 where: short stacking energy: -59.512 Base-Backbone interact. energy: 0.149 local terms energy: -53.401860 where: bonds (distance) C4'-P energy: -12.052 bonds (distance) P-C4' energy: -14.541 flat angles C4'-P-C4' energy: -11.841 flat angles P-C4'-P energy: -8.135 tors. eta vs tors. theta energy: -6.833 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: 10, replica: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -105.459570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.459570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.459570 (E_RNA) where: Base-Base interactions energy: -48.225 where: short stacking energy: -31.256 Base-Backbone interact. energy: -1.886 local terms energy: -55.348384 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -15.479 flat angles P-C4'-P energy: -6.778 tors. eta vs tors. theta energy: -0.790 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: 1, replica: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -323.388558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.388558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.388558 (E_RNA) where: Base-Base interactions energy: -207.405 where: short stacking energy: -98.426 Base-Backbone interact. energy: -0.594 local terms energy: -115.389776 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -29.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -322.816772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.816772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.816772 (E_RNA) where: Base-Base interactions energy: -216.073 where: short stacking energy: -91.861 Base-Backbone interact. energy: -1.237 local terms energy: -105.506426 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -27.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -304.142283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.142283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.142283 (E_RNA) where: Base-Base interactions energy: -199.724 where: short stacking energy: -104.755 Base-Backbone interact. energy: -0.944 local terms energy: -103.474143 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -26.218 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: 4, replica: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -264.069016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.069016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.069016 (E_RNA) where: Base-Base interactions energy: -164.811 where: short stacking energy: -83.451 Base-Backbone interact. energy: -0.070 local terms energy: -99.188301 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -17.214 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: 5, replica: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -220.562539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.562539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.562539 (E_RNA) where: Base-Base interactions energy: -133.367 where: short stacking energy: -76.049 Base-Backbone interact. energy: -0.304 local terms energy: -86.891491 where: bonds (distance) C4'-P energy: -13.055 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -17.457 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: 4 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -230.788889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.788889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.788889 (E_RNA) where: Base-Base interactions energy: -139.356 where: short stacking energy: -69.082 Base-Backbone interact. energy: -0.148 local terms energy: -91.285052 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -17.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -187.602260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.602260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.602260 (E_RNA) where: Base-Base interactions energy: -109.109 where: short stacking energy: -64.791 Base-Backbone interact. energy: -0.896 local terms energy: -77.597793 where: bonds (distance) C4'-P energy: -11.356 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -12.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -187.117412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.117412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.117412 (E_RNA) where: Base-Base interactions energy: -112.643 where: short stacking energy: -62.587 Base-Backbone interact. energy: -1.558 local terms energy: -72.916685 where: bonds (distance) C4'-P energy: -12.210 bonds (distance) P-C4' energy: -13.343 flat angles C4'-P-C4' energy: -15.793 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -17.266 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: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -117.564062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.564062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.564062 (E_RNA) where: Base-Base interactions energy: -51.317 where: short stacking energy: -35.216 Base-Backbone interact. energy: -0.382 local terms energy: -65.864970 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: 0.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -113.957263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.957263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.957263 (E_RNA) where: Base-Base interactions energy: -43.462 where: short stacking energy: -41.703 Base-Backbone interact. energy: -0.160 local terms energy: -70.335154 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -17.152 flat angles P-C4'-P energy: -9.211 tors. eta vs tors. theta energy: -7.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -328.107391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.107391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.107391 (E_RNA) where: Base-Base interactions energy: -213.588 where: short stacking energy: -99.785 Base-Backbone interact. energy: -0.662 local terms energy: -113.857241 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -33.017 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: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -302.321837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.321837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.321837 (E_RNA) where: Base-Base interactions energy: -203.003 where: short stacking energy: -93.817 Base-Backbone interact. energy: -0.152 local terms energy: -99.167646 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -15.308 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: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -303.140285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.140285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.140285 (E_RNA) where: Base-Base interactions energy: -196.453 where: short stacking energy: -98.666 Base-Backbone interact. energy: -0.197 local terms energy: -106.491194 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -30.409 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: 4, replica: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -257.352246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.352246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.352246 (E_RNA) where: Base-Base interactions energy: -152.654 where: short stacking energy: -85.260 Base-Backbone interact. energy: -0.039 local terms energy: -104.659379 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -23.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -245.129055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.129055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.129055 (E_RNA) where: Base-Base interactions energy: -150.588 where: short stacking energy: -80.044 Base-Backbone interact. energy: -0.450 local terms energy: -94.091631 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -20.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -221.588233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.588233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.588233 (E_RNA) where: Base-Base interactions energy: -132.161 where: short stacking energy: -80.942 Base-Backbone interact. energy: -0.007 local terms energy: -89.420597 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -19.482 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: 7 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -184.975931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.975931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.975931 (E_RNA) where: Base-Base interactions energy: -102.592 where: short stacking energy: -69.023 Base-Backbone interact. energy: -0.427 local terms energy: -81.956954 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -14.762 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -18.062 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: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -196.776238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.776238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.776238 (E_RNA) where: Base-Base interactions energy: -115.820 where: short stacking energy: -57.635 Base-Backbone interact. energy: -1.233 local terms energy: -79.722560 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -13.950 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: 9, replica: 1 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -105.014985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.014985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.014985 (E_RNA) where: Base-Base interactions energy: -36.664 where: short stacking energy: -36.170 Base-Backbone interact. energy: -1.293 local terms energy: -67.057833 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -15.060 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -5.501 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: 10, replica: 8 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -102.993137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.993137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.993137 (E_RNA) where: Base-Base interactions energy: -50.027 where: short stacking energy: -34.186 Base-Backbone interact. energy: -0.284 local terms energy: -52.681655 where: bonds (distance) C4'-P energy: -10.361 bonds (distance) P-C4' energy: -13.686 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: -2.753 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: 3 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -326.529893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.529893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.529893 (E_RNA) where: Base-Base interactions energy: -223.090 where: short stacking energy: -102.834 Base-Backbone interact. energy: -0.160 local terms energy: -103.280509 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -16.988 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -31.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -309.998294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.998294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.998294 (E_RNA) where: Base-Base interactions energy: -211.248 where: short stacking energy: -95.139 Base-Backbone interact. energy: -1.047 local terms energy: -97.703401 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -19.850 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: 3, replica: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -306.395846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.395846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.395846 (E_RNA) where: Base-Base interactions energy: -202.606 where: short stacking energy: -101.713 Base-Backbone interact. energy: -0.149 local terms energy: -103.641283 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -29.761 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: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -269.701029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.701029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.701029 (E_RNA) where: Base-Base interactions energy: -170.247 where: short stacking energy: -85.416 Base-Backbone interact. energy: -0.676 local terms energy: -98.777994 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -24.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -272.439111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.439111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.439111 (E_RNA) where: Base-Base interactions energy: -177.312 where: short stacking energy: -83.318 Base-Backbone interact. energy: -0.421 local terms energy: -94.706408 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -22.193 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: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -211.850101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.850101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.850101 (E_RNA) where: Base-Base interactions energy: -124.576 where: short stacking energy: -67.715 Base-Backbone interact. energy: -0.658 local terms energy: -86.615801 where: bonds (distance) C4'-P energy: -12.817 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -16.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -165.357707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.357707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.357707 (E_RNA) where: Base-Base interactions energy: -88.039 where: short stacking energy: -53.606 Base-Backbone interact. energy: 1.842 local terms energy: -79.160901 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -7.312 tors. eta vs tors. theta energy: -9.618 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: 2 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -222.088980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.088980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.088980 (E_RNA) where: Base-Base interactions energy: -139.309 where: short stacking energy: -63.530 Base-Backbone interact. energy: 1.155 local terms energy: -83.934955 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -11.907 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: 9, replica: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -120.915626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.915626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.915626 (E_RNA) where: Base-Base interactions energy: -50.379 where: short stacking energy: -47.527 Base-Backbone interact. energy: 0.117 local terms energy: -70.653529 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -8.410 tors. eta vs tors. theta energy: -5.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -102.556159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.556159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.556159 (E_RNA) where: Base-Base interactions energy: -30.198 where: short stacking energy: -29.588 Base-Backbone interact. energy: -0.237 local terms energy: -72.121049 where: bonds (distance) C4'-P energy: -13.644 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -8.546 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: 1, replica: 3 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -327.579958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.579958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.579958 (E_RNA) where: Base-Base interactions energy: -214.312 where: short stacking energy: -111.571 Base-Backbone interact. energy: -0.058 local terms energy: -113.210650 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -31.468 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: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -309.823494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.823494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.823494 (E_RNA) where: Base-Base interactions energy: -211.405 where: short stacking energy: -94.549 Base-Backbone interact. energy: -1.044 local terms energy: -97.374323 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -24.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -312.229983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.229983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.229983 (E_RNA) where: Base-Base interactions energy: -205.005 where: short stacking energy: -108.692 Base-Backbone interact. energy: -0.239 local terms energy: -106.986109 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -18.309 flat angles P-C4'-P energy: -15.889 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: 4, replica: 9 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -285.551835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.551835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.551835 (E_RNA) where: Base-Base interactions energy: -185.572 where: short stacking energy: -99.138 Base-Backbone interact. energy: -0.855 local terms energy: -99.124736 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -26.180 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: 4 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -265.271515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.271515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.271515 (E_RNA) where: Base-Base interactions energy: -167.370 where: short stacking energy: -86.761 Base-Backbone interact. energy: -0.290 local terms energy: -97.612254 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -19.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -209.931967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.931967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.931967 (E_RNA) where: Base-Base interactions energy: -116.913 where: short stacking energy: -67.036 Base-Backbone interact. energy: -0.020 local terms energy: -92.998747 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -9.074 tors. eta vs tors. theta energy: -18.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -210.803353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.803353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.803353 (E_RNA) where: Base-Base interactions energy: -128.034 where: short stacking energy: -79.581 Base-Backbone interact. energy: -0.346 local terms energy: -82.422983 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -19.517 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -10.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -159.729871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.729871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.729871 (E_RNA) where: Base-Base interactions energy: -91.112 where: short stacking energy: -55.107 Base-Backbone interact. energy: -0.299 local terms energy: -68.318682 where: bonds (distance) C4'-P energy: -9.505 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -9.934 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: 9, replica: 8 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -123.727787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.727787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.727787 (E_RNA) where: Base-Base interactions energy: -62.268 where: short stacking energy: -39.923 Base-Backbone interact. energy: 0.016 local terms energy: -61.475842 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -15.438 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -9.975 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: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -100.063181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.063181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.063181 (E_RNA) where: Base-Base interactions energy: -50.598 where: short stacking energy: -40.999 Base-Backbone interact. energy: 0.782 local terms energy: -50.247367 where: bonds (distance) C4'-P energy: -10.383 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -4.325 tors. eta vs tors. theta energy: -1.573 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: 3 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -327.364772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.364772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.364772 (E_RNA) where: Base-Base interactions energy: -216.405 where: short stacking energy: -110.425 Base-Backbone interact. energy: -0.388 local terms energy: -110.571685 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -33.196 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: 2, replica: 10 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -313.221868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.221868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.221868 (E_RNA) where: Base-Base interactions energy: -206.867 where: short stacking energy: -89.631 Base-Backbone interact. energy: -0.632 local terms energy: -105.722470 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -23.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -298.401020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.401020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.401020 (E_RNA) where: Base-Base interactions energy: -205.136 where: short stacking energy: -96.138 Base-Backbone interact. energy: -0.032 local terms energy: -93.232660 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -25.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -291.821691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.821691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.821691 (E_RNA) where: Base-Base interactions energy: -182.448 where: short stacking energy: -103.570 Base-Backbone interact. energy: -0.632 local terms energy: -108.741917 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -33.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -293.923122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.923122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.923122 (E_RNA) where: Base-Base interactions energy: -194.499 where: short stacking energy: -92.647 Base-Backbone interact. energy: -0.023 local terms energy: -99.400289 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -29.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -228.156314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.156314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.156314 (E_RNA) where: Base-Base interactions energy: -140.355 where: short stacking energy: -72.981 Base-Backbone interact. energy: -0.230 local terms energy: -87.570850 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -15.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -196.144464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.144464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.144464 (E_RNA) where: Base-Base interactions energy: -118.471 where: short stacking energy: -73.612 Base-Backbone interact. energy: 1.740 local terms energy: -79.412840 where: bonds (distance) C4'-P energy: -10.757 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -116.298756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.298756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.298756 (E_RNA) where: Base-Base interactions energy: -50.500 where: short stacking energy: -44.853 Base-Backbone interact. energy: -0.725 local terms energy: -65.073621 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -16.272 flat angles P-C4'-P energy: -6.537 tors. eta vs tors. theta energy: -6.638 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: 9, replica: 7 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -119.861917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.861917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.861917 (E_RNA) where: Base-Base interactions energy: -57.464 where: short stacking energy: -42.788 Base-Backbone interact. energy: -1.587 local terms energy: -60.810726 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -11.787 flat angles P-C4'-P energy: -7.452 tors. eta vs tors. theta energy: 0.220 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: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -106.137192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.137192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.137192 (E_RNA) where: Base-Base interactions energy: -40.856 where: short stacking energy: -38.390 Base-Backbone interact. energy: -0.187 local terms energy: -65.094687 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -15.478 flat angles C4'-P-C4' energy: -12.626 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -2.352 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: 1, replica: 10 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -324.443038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.443038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.443038 (E_RNA) where: Base-Base interactions energy: -219.539 where: short stacking energy: -99.306 Base-Backbone interact. energy: -0.438 local terms energy: -104.466115 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -26.335 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: 2, replica: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -318.608930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.608930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.608930 (E_RNA) where: Base-Base interactions energy: -216.425 where: short stacking energy: -104.498 Base-Backbone interact. energy: -0.429 local terms energy: -101.754905 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -18.370 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -32.402 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: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -307.823784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.823784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.823784 (E_RNA) where: Base-Base interactions energy: -202.389 where: short stacking energy: -105.547 Base-Backbone interact. energy: -0.497 local terms energy: -104.937978 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -30.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -302.902820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.902820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.902820 (E_RNA) where: Base-Base interactions energy: -197.784 where: short stacking energy: -98.083 Base-Backbone interact. energy: -0.074 local terms energy: -105.044720 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -18.775 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -26.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -322.856189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.856189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.856189 (E_RNA) where: Base-Base interactions energy: -216.418 where: short stacking energy: -98.202 Base-Backbone interact. energy: -1.447 local terms energy: -104.991353 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -29.442 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: 6, replica: 2 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -221.828982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.828982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.828982 (E_RNA) where: Base-Base interactions energy: -127.981 where: short stacking energy: -73.762 Base-Backbone interact. energy: 1.482 local terms energy: -95.330807 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -19.595 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: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -180.694490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.694490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.694490 (E_RNA) where: Base-Base interactions energy: -101.456 where: short stacking energy: -57.536 Base-Backbone interact. energy: -0.238 local terms energy: -79.000545 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -18.654 flat angles P-C4'-P energy: -7.287 tors. eta vs tors. theta energy: -9.933 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: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -111.722692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.722692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.722692 (E_RNA) where: Base-Base interactions energy: -50.656 where: short stacking energy: -43.533 Base-Backbone interact. energy: -0.046 local terms energy: -61.021484 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -13.438 flat angles P-C4'-P energy: -8.639 tors. eta vs tors. theta energy: -4.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -110.160975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.160975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.160975 (E_RNA) where: Base-Base interactions energy: -50.505 where: short stacking energy: -29.081 Base-Backbone interact. energy: 0.057 local terms energy: -59.713082 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -5.966 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -4.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -93.883495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.883495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.883495 (E_RNA) where: Base-Base interactions energy: -45.568 where: short stacking energy: -44.183 Base-Backbone interact. energy: 2.322 local terms energy: -50.637161 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -16.247 flat angles P-C4'-P energy: -4.646 tors. eta vs tors. theta energy: 1.509 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: 1, replica: 10 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -312.650460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.650460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.650460 (E_RNA) where: Base-Base interactions energy: -210.332 where: short stacking energy: -86.102 Base-Backbone interact. energy: -0.756 local terms energy: -101.562400 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -24.775 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: 2, replica: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -313.650727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.650727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.650727 (E_RNA) where: Base-Base interactions energy: -212.174 where: short stacking energy: -101.738 Base-Backbone interact. energy: -0.214 local terms energy: -101.262912 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -15.873 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -31.842 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: 3 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -319.875144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.875144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.875144 (E_RNA) where: Base-Base interactions energy: -219.828 where: short stacking energy: -107.476 Base-Backbone interact. energy: -0.577 local terms energy: -99.470144 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -14.544 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -32.110 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: 4 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -323.770385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.770385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.770385 (E_RNA) where: Base-Base interactions energy: -217.567 where: short stacking energy: -102.145 Base-Backbone interact. energy: -0.711 local terms energy: -105.492576 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -30.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -293.417234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.417234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.417234 (E_RNA) where: Base-Base interactions energy: -188.939 where: short stacking energy: -99.490 Base-Backbone interact. energy: -0.260 local terms energy: -104.218265 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -27.296 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: 311 Temperature: 1.150000 Total energy: -213.272210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.272210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.272210 (E_RNA) where: Base-Base interactions energy: -120.969 where: short stacking energy: -74.527 Base-Backbone interact. energy: 0.366 local terms energy: -92.669813 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -19.595 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: 5 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -196.110246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.110246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.110246 (E_RNA) where: Base-Base interactions energy: -126.241 where: short stacking energy: -74.173 Base-Backbone interact. energy: -0.067 local terms energy: -69.802325 where: bonds (distance) C4'-P energy: -13.304 bonds (distance) P-C4' energy: -13.005 flat angles C4'-P-C4' energy: -18.259 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -13.961 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: 8, replica: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -116.895071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.895071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.895071 (E_RNA) where: Base-Base interactions energy: -53.698 where: short stacking energy: -44.187 Base-Backbone interact. energy: 0.145 local terms energy: -63.342344 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -0.197 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: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -107.722166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.722166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.722166 (E_RNA) where: Base-Base interactions energy: -43.239 where: short stacking energy: -42.834 Base-Backbone interact. energy: -0.244 local terms energy: -64.239413 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -19.509 flat angles P-C4'-P energy: -7.990 tors. eta vs tors. theta energy: 0.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -102.860817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.860817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.860817 (E_RNA) where: Base-Base interactions energy: -41.844 where: short stacking energy: -39.165 Base-Backbone interact. energy: 0.082 local terms energy: -61.099585 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -8.940 flat angles C4'-P-C4' energy: -18.910 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -2.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -311.999212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.999212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.999212 (E_RNA) where: Base-Base interactions energy: -204.501 where: short stacking energy: -109.895 Base-Backbone interact. energy: -0.704 local terms energy: -106.794621 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -30.889 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: 10 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -317.043129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.043129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.043129 (E_RNA) where: Base-Base interactions energy: -215.015 where: short stacking energy: -86.354 Base-Backbone interact. energy: -0.925 local terms energy: -101.102487 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -18.913 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: 4 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -337.872738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.872738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.872738 (E_RNA) where: Base-Base interactions energy: -229.959 where: short stacking energy: -96.930 Base-Backbone interact. energy: 0.008 local terms energy: -107.921350 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -32.826 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: 4, replica: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -299.045804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.045804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.045804 (E_RNA) where: Base-Base interactions energy: -197.344 where: short stacking energy: -95.600 Base-Backbone interact. energy: -0.183 local terms energy: -101.518650 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -26.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -283.015219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.015219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.015219 (E_RNA) where: Base-Base interactions energy: -185.324 where: short stacking energy: -79.688 Base-Backbone interact. energy: -0.165 local terms energy: -97.525823 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -25.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -198.234829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.234829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.234829 (E_RNA) where: Base-Base interactions energy: -116.664 where: short stacking energy: -74.660 Base-Backbone interact. energy: -0.238 local terms energy: -81.332472 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -15.080 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -12.687 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: 5 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -196.094794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.094794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.094794 (E_RNA) where: Base-Base interactions energy: -115.313 where: short stacking energy: -68.080 Base-Backbone interact. energy: 0.403 local terms energy: -81.185384 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -16.915 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -9.498 tors. eta vs tors. theta energy: -13.815 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: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -117.605953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.605953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.605953 (E_RNA) where: Base-Base interactions energy: -50.111 where: short stacking energy: -49.590 Base-Backbone interact. energy: 0.227 local terms energy: -67.721325 where: bonds (distance) C4'-P energy: -12.610 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -8.794 tors. eta vs tors. theta energy: -9.280 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: 9, replica: 7 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -123.189377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.189377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.189377 (E_RNA) where: Base-Base interactions energy: -59.987 where: short stacking energy: -32.274 Base-Backbone interact. energy: -0.804 local terms energy: -62.398780 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -15.302 flat angles P-C4'-P energy: -11.704 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: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -106.161151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.161151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.161151 (E_RNA) where: Base-Base interactions energy: -39.701 where: short stacking energy: -29.925 Base-Backbone interact. energy: -0.508 local terms energy: -65.952844 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -13.769 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: 1.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -310.392297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.392297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.392297 (E_RNA) where: Base-Base interactions energy: -201.108 where: short stacking energy: -90.815 Base-Backbone interact. energy: -1.793 local terms energy: -107.491241 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -27.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -338.180636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.180636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.180636 (E_RNA) where: Base-Base interactions energy: -227.328 where: short stacking energy: -103.632 Base-Backbone interact. energy: -0.723 local terms energy: -110.129399 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -33.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -323.726826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.726826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.726826 (E_RNA) where: Base-Base interactions energy: -220.892 where: short stacking energy: -87.568 Base-Backbone interact. energy: -0.469 local terms energy: -102.366285 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -19.360 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: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -315.508696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.508696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.508696 (E_RNA) where: Base-Base interactions energy: -207.135 where: short stacking energy: -95.255 Base-Backbone interact. energy: -0.635 local terms energy: -107.739075 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -29.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -290.762354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.762354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.762354 (E_RNA) where: Base-Base interactions energy: -191.005 where: short stacking energy: -96.815 Base-Backbone interact. energy: -0.065 local terms energy: -99.692030 where: bonds (distance) C4'-P energy: -12.454 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -27.051 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: 5 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -194.658095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.658095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.658095 (E_RNA) where: Base-Base interactions energy: -119.483 where: short stacking energy: -67.292 Base-Backbone interact. energy: 1.201 local terms energy: -76.375850 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -18.784 flat angles P-C4'-P energy: -8.386 tors. eta vs tors. theta energy: -12.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -196.945606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.945606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.945606 (E_RNA) where: Base-Base interactions energy: -111.081 where: short stacking energy: -60.804 Base-Backbone interact. energy: -0.936 local terms energy: -84.928059 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -18.909 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -12.465 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: 7 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -118.879595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.879595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.879595 (E_RNA) where: Base-Base interactions energy: -55.683 where: short stacking energy: -44.881 Base-Backbone interact. energy: 0.885 local terms energy: -64.081455 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -13.837 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -6.359 tors. eta vs tors. theta energy: -6.668 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: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -109.198347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.198347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.198347 (E_RNA) where: Base-Base interactions energy: -38.039 where: short stacking energy: -36.423 Base-Backbone interact. energy: -0.466 local terms energy: -70.693928 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -15.780 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -3.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -124.985510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.985510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.985510 (E_RNA) where: Base-Base interactions energy: -63.283 where: short stacking energy: -28.047 Base-Backbone interact. energy: -0.390 local terms energy: -61.311768 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -17.141 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: 4.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -348.015465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.015465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.015465 (E_RNA) where: Base-Base interactions energy: -242.027 where: short stacking energy: -116.305 Base-Backbone interact. energy: -0.449 local terms energy: -105.539373 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -19.682 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -30.006 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: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -307.333122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.333122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.333122 (E_RNA) where: Base-Base interactions energy: -203.357 where: short stacking energy: -94.216 Base-Backbone interact. energy: -0.746 local terms energy: -103.229369 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -26.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -322.468142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.468142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.468142 (E_RNA) where: Base-Base interactions energy: -215.244 where: short stacking energy: -101.510 Base-Backbone interact. energy: 0.251 local terms energy: -107.474587 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -15.616 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -29.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -286.140165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.140165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.140165 (E_RNA) where: Base-Base interactions energy: -196.941 where: short stacking energy: -85.070 Base-Backbone interact. energy: 0.111 local terms energy: -89.309692 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -21.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -293.994913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.994913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.994913 (E_RNA) where: Base-Base interactions energy: -192.792 where: short stacking energy: -89.375 Base-Backbone interact. energy: -0.210 local terms energy: -100.993250 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -26.183 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: 6, replica: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -208.922547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.922547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.922547 (E_RNA) where: Base-Base interactions energy: -122.783 where: short stacking energy: -77.083 Base-Backbone interact. energy: 0.118 local terms energy: -86.258218 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -16.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -193.991029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.991029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.991029 (E_RNA) where: Base-Base interactions energy: -111.086 where: short stacking energy: -69.194 Base-Backbone interact. energy: -0.302 local terms energy: -82.602771 where: bonds (distance) C4'-P energy: -14.170 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -14.052 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: 8, replica: 7 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -135.583620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.583620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.583620 (E_RNA) where: Base-Base interactions energy: -46.758 where: short stacking energy: -40.083 Base-Backbone interact. energy: -0.161 local terms energy: -88.664081 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -18.073 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -12.393 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: 9, replica: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -132.510818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.510818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.510818 (E_RNA) where: Base-Base interactions energy: -54.754 where: short stacking energy: -35.716 Base-Backbone interact. energy: -0.513 local terms energy: -77.243048 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -5.346 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: 10, replica: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -103.943027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.943027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.943027 (E_RNA) where: Base-Base interactions energy: -42.860 where: short stacking energy: -40.882 Base-Backbone interact. energy: -0.099 local terms energy: -60.983630 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -11.110 flat angles P-C4'-P energy: -7.824 tors. eta vs tors. theta energy: -5.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -352.461609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.461609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.461609 (E_RNA) where: Base-Base interactions energy: -233.337 where: short stacking energy: -110.581 Base-Backbone interact. energy: -0.386 local terms energy: -118.737772 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -32.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -311.182064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.182064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.182064 (E_RNA) where: Base-Base interactions energy: -199.348 where: short stacking energy: -87.524 Base-Backbone interact. energy: -0.884 local terms energy: -110.949546 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -17.123 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: 3, replica: 9 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -294.489494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.489494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.489494 (E_RNA) where: Base-Base interactions energy: -186.641 where: short stacking energy: -92.732 Base-Backbone interact. energy: -0.034 local terms energy: -107.813925 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -28.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -300.016890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.016890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.016890 (E_RNA) where: Base-Base interactions energy: -189.326 where: short stacking energy: -99.119 Base-Backbone interact. energy: 1.514 local terms energy: -112.205222 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -32.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -284.208956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.208956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.208956 (E_RNA) where: Base-Base interactions energy: -188.966 where: short stacking energy: -90.490 Base-Backbone interact. energy: -0.719 local terms energy: -94.523870 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -8.691 tors. eta vs tors. theta energy: -26.340 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: 6, replica: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -214.214924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.214924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.214924 (E_RNA) where: Base-Base interactions energy: -124.576 where: short stacking energy: -78.686 Base-Backbone interact. energy: -0.228 local terms energy: -89.410958 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -15.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -204.292490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.292490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.292490 (E_RNA) where: Base-Base interactions energy: -122.994 where: short stacking energy: -72.323 Base-Backbone interact. energy: -0.226 local terms energy: -81.071635 where: bonds (distance) C4'-P energy: -11.446 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -19.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -122.785513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.785513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.785513 (E_RNA) where: Base-Base interactions energy: -55.941 where: short stacking energy: -55.941 Base-Backbone interact. energy: 0.381 local terms energy: -67.225196 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -8.629 flat angles C4'-P-C4' energy: -18.189 flat angles P-C4'-P energy: -13.037 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: 315 Temperature: 1.300000 Total energy: -160.965507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.965507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.965507 (E_RNA) where: Base-Base interactions energy: -81.526 where: short stacking energy: -49.027 Base-Backbone interact. energy: 3.239 local terms energy: -82.679165 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -7.398 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: 10, replica: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -111.855379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.855379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.855379 (E_RNA) where: Base-Base interactions energy: -49.407 where: short stacking energy: -43.179 Base-Backbone interact. energy: -0.232 local terms energy: -62.216685 where: bonds (distance) C4'-P energy: -13.184 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -7.532 tors. eta vs tors. theta energy: -3.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -341.840583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.840583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.840583 (E_RNA) where: Base-Base interactions energy: -225.289 where: short stacking energy: -107.978 Base-Backbone interact. energy: -0.408 local terms energy: -116.143170 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -29.219 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: 316 Temperature: 0.950000 Total energy: -314.413764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.413764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.413764 (E_RNA) where: Base-Base interactions energy: -212.190 where: short stacking energy: -102.466 Base-Backbone interact. energy: -0.091 local terms energy: -102.133170 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -29.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -307.263102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.263102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.263102 (E_RNA) where: Base-Base interactions energy: -192.118 where: short stacking energy: -102.567 Base-Backbone interact. energy: -0.013 local terms energy: -115.131352 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -33.120 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: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -288.255458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.255458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.255458 (E_RNA) where: Base-Base interactions energy: -186.972 where: short stacking energy: -103.931 Base-Backbone interact. energy: -1.548 local terms energy: -99.735297 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -18.756 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -29.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -290.399080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.399080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.399080 (E_RNA) where: Base-Base interactions energy: -191.829 where: short stacking energy: -90.668 Base-Backbone interact. energy: -0.330 local terms energy: -98.240135 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -21.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -198.510550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.510550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.510550 (E_RNA) where: Base-Base interactions energy: -129.837 where: short stacking energy: -85.493 Base-Backbone interact. energy: -0.030 local terms energy: -68.643455 where: bonds (distance) C4'-P energy: -13.469 bonds (distance) P-C4' energy: -14.639 flat angles C4'-P-C4' energy: -16.662 flat angles P-C4'-P energy: -8.827 tors. eta vs tors. theta energy: -15.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -207.177441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.177441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.177441 (E_RNA) where: Base-Base interactions energy: -124.483 where: short stacking energy: -78.599 Base-Backbone interact. energy: 0.367 local terms energy: -83.061009 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -7.660 tors. eta vs tors. theta energy: -19.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -138.622555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.622555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.622555 (E_RNA) where: Base-Base interactions energy: -64.008 where: short stacking energy: -59.774 Base-Backbone interact. energy: -0.047 local terms energy: -74.567065 where: bonds (distance) C4'-P energy: -13.773 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -16.612 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -14.508 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: 9, replica: 8 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -149.114649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.114649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.114649 (E_RNA) where: Base-Base interactions energy: -78.735 where: short stacking energy: -65.454 Base-Backbone interact. energy: -0.111 local terms energy: -70.268625 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -12.695 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -5.097 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: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -106.438194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.438194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.438194 (E_RNA) where: Base-Base interactions energy: -44.925 where: short stacking energy: -40.301 Base-Backbone interact. energy: -0.311 local terms energy: -61.202402 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -15.489 flat angles P-C4'-P energy: -3.415 tors. eta vs tors. theta energy: -3.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -349.175207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.175207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.175207 (E_RNA) where: Base-Base interactions energy: -238.854 where: short stacking energy: -115.431 Base-Backbone interact. energy: 1.476 local terms energy: -111.797961 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -32.107 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: 317 Temperature: 0.950000 Total energy: -324.736459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.736459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.736459 (E_RNA) where: Base-Base interactions energy: -213.510 where: short stacking energy: -103.628 Base-Backbone interact. energy: -0.543 local terms energy: -110.683673 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -28.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -304.019251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.019251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.019251 (E_RNA) where: Base-Base interactions energy: -190.574 where: short stacking energy: -103.107 Base-Backbone interact. energy: -1.398 local terms energy: -112.048174 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -32.593 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: 4, replica: 10 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -276.468938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.468938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.468938 (E_RNA) where: Base-Base interactions energy: -189.457 where: short stacking energy: -79.101 Base-Backbone interact. energy: 0.175 local terms energy: -87.187823 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -17.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -270.647947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.647947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.647947 (E_RNA) where: Base-Base interactions energy: -180.002 where: short stacking energy: -85.146 Base-Backbone interact. energy: -0.380 local terms energy: -90.265715 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -20.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -215.297632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.297632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.297632 (E_RNA) where: Base-Base interactions energy: -123.854 where: short stacking energy: -76.408 Base-Backbone interact. energy: -0.260 local terms energy: -91.182837 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -19.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -204.209777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.209777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.209777 (E_RNA) where: Base-Base interactions energy: -118.200 where: short stacking energy: -64.938 Base-Backbone interact. energy: 0.854 local terms energy: -86.863468 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -21.099 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -13.959 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: 8, replica: 7 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -120.308391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.308391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.308391 (E_RNA) where: Base-Base interactions energy: -41.823 where: short stacking energy: -38.914 Base-Backbone interact. energy: 0.010 local terms energy: -78.495246 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -13.828 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: 9, replica: 8 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -116.741773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.741773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.741773 (E_RNA) where: Base-Base interactions energy: -48.365 where: short stacking energy: -41.485 Base-Backbone interact. energy: -0.500 local terms energy: -67.877331 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -19.468 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -2.271 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: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -105.436547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.436547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.436547 (E_RNA) where: Base-Base interactions energy: -40.851 where: short stacking energy: -37.039 Base-Backbone interact. energy: -0.233 local terms energy: -64.352767 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -1.203 tors. eta vs tors. theta energy: -2.044 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: 318 Temperature: 0.900000 Total energy: -324.243174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.243174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.243174 (E_RNA) where: Base-Base interactions energy: -215.670 where: short stacking energy: -102.860 Base-Backbone interact. energy: -0.097 local terms energy: -108.475287 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -22.830 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -26.334 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: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -344.277651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.277651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.277651 (E_RNA) where: Base-Base interactions energy: -230.545 where: short stacking energy: -107.633 Base-Backbone interact. energy: -1.202 local terms energy: -112.530148 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -15.967 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: 3, replica: 10 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -300.996344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.996344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.996344 (E_RNA) where: Base-Base interactions energy: -198.301 where: short stacking energy: -92.787 Base-Backbone interact. energy: -0.345 local terms energy: -102.350092 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -24.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -301.182674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.182674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.182674 (E_RNA) where: Base-Base interactions energy: -191.663 where: short stacking energy: -97.653 Base-Backbone interact. energy: -0.888 local terms energy: -108.631455 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -29.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -262.298169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.298169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.298169 (E_RNA) where: Base-Base interactions energy: -163.371 where: short stacking energy: -87.561 Base-Backbone interact. energy: -1.148 local terms energy: -97.779403 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -25.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -205.443253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.443253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.443253 (E_RNA) where: Base-Base interactions energy: -117.419 where: short stacking energy: -72.215 Base-Backbone interact. energy: -0.155 local terms energy: -87.869242 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -14.436 flat angles C4'-P-C4' energy: -18.903 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -17.787 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: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -212.260345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.260345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.260345 (E_RNA) where: Base-Base interactions energy: -133.257 where: short stacking energy: -70.651 Base-Backbone interact. energy: -0.057 local terms energy: -78.945725 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -12.557 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -14.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -123.902279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.902279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.902279 (E_RNA) where: Base-Base interactions energy: -53.921 where: short stacking energy: -53.921 Base-Backbone interact. energy: -0.200 local terms energy: -69.781232 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -14.359 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -6.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -111.339037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.339037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.339037 (E_RNA) where: Base-Base interactions energy: -41.776 where: short stacking energy: -28.634 Base-Backbone interact. energy: -0.135 local terms energy: -69.428584 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -13.355 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -4.971 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: 8 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -99.638300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.638300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.638300 (E_RNA) where: Base-Base interactions energy: -31.077 where: short stacking energy: -29.663 Base-Backbone interact. energy: -1.606 local terms energy: -66.956027 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -8.853 tors. eta vs tors. theta energy: -3.198 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: 1, replica: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -319.763892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.763892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.763892 (E_RNA) where: Base-Base interactions energy: -213.948 where: short stacking energy: -96.901 Base-Backbone interact. energy: -0.072 local terms energy: -105.744275 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -11.272 flat angles C4'-P-C4' energy: -20.653 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -31.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -335.849846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.849846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.849846 (E_RNA) where: Base-Base interactions energy: -227.681 where: short stacking energy: -105.530 Base-Backbone interact. energy: -0.593 local terms energy: -107.576552 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -30.595 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: 10 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -301.598335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.598335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.598335 (E_RNA) where: Base-Base interactions energy: -198.213 where: short stacking energy: -94.702 Base-Backbone interact. energy: -1.144 local terms energy: -102.241367 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -22.164 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: 4, replica: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -295.139212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.139212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.139212 (E_RNA) where: Base-Base interactions energy: -185.697 where: short stacking energy: -88.710 Base-Backbone interact. energy: -0.911 local terms energy: -108.530706 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -30.667 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: 5, replica: 9 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -272.723512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.723512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.723512 (E_RNA) where: Base-Base interactions energy: -181.650 where: short stacking energy: -95.235 Base-Backbone interact. energy: -1.601 local terms energy: -89.473011 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -23.100 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: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -196.938197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.938197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.938197 (E_RNA) where: Base-Base interactions energy: -111.060 where: short stacking energy: -64.223 Base-Backbone interact. energy: 0.317 local terms energy: -86.195112 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -9.736 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: 2 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -203.652891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.652891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.652891 (E_RNA) where: Base-Base interactions energy: -118.089 where: short stacking energy: -71.369 Base-Backbone interact. energy: -0.136 local terms energy: -85.427676 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -14.721 flat angles P-C4'-P energy: -0.784 tors. eta vs tors. theta energy: -21.517 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: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -128.717528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.717528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.717528 (E_RNA) where: Base-Base interactions energy: -58.688 where: short stacking energy: -58.688 Base-Backbone interact. energy: -0.294 local terms energy: -69.734854 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -20.091 flat angles P-C4'-P energy: -5.461 tors. eta vs tors. theta energy: -11.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -108.824387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.824387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.824387 (E_RNA) where: Base-Base interactions energy: -49.517 where: short stacking energy: -49.517 Base-Backbone interact. energy: 2.174 local terms energy: -61.481376 where: bonds (distance) C4'-P energy: -10.873 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -12.186 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -2.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -107.726698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.726698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.726698 (E_RNA) where: Base-Base interactions energy: -46.351 where: short stacking energy: -28.487 Base-Backbone interact. energy: 1.178 local terms energy: -62.553441 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -17.130 flat angles C4'-P-C4' energy: -14.363 flat angles P-C4'-P energy: -8.878 tors. eta vs tors. theta energy: -2.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -326.563506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.563506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.563506 (E_RNA) where: Base-Base interactions energy: -216.760 where: short stacking energy: -101.177 Base-Backbone interact. energy: -0.430 local terms energy: -109.372992 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -30.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -352.961729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.961729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.961729 (E_RNA) where: Base-Base interactions energy: -240.639 where: short stacking energy: -111.883 Base-Backbone interact. energy: -0.795 local terms energy: -111.527247 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -33.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -300.704139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.704139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.704139 (E_RNA) where: Base-Base interactions energy: -192.609 where: short stacking energy: -103.850 Base-Backbone interact. energy: -0.085 local terms energy: -108.009745 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -30.968 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: 4, replica: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -301.917525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.917525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.917525 (E_RNA) where: Base-Base interactions energy: -200.479 where: short stacking energy: -88.874 Base-Backbone interact. energy: -0.871 local terms energy: -100.567125 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -26.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -285.194994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.194994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.194994 (E_RNA) where: Base-Base interactions energy: -187.648 where: short stacking energy: -99.665 Base-Backbone interact. energy: -0.385 local terms energy: -97.161733 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -17.886 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -27.754 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: 6, replica: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -206.750088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.750088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.750088 (E_RNA) where: Base-Base interactions energy: -115.944 where: short stacking energy: -67.288 Base-Backbone interact. energy: -0.948 local terms energy: -89.857368 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -9.543 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: 7, replica: 2 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -192.827512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.827512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.827512 (E_RNA) where: Base-Base interactions energy: -109.335 where: short stacking energy: -63.432 Base-Backbone interact. energy: 0.981 local terms energy: -84.472674 where: bonds (distance) C4'-P energy: -13.707 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -12.979 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: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -113.959202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.959202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.959202 (E_RNA) where: Base-Base interactions energy: -43.005 where: short stacking energy: -33.019 Base-Backbone interact. energy: -1.007 local terms energy: -69.947026 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -7.555 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: 9, replica: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -102.468995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.468995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.468995 (E_RNA) where: Base-Base interactions energy: -35.295 where: short stacking energy: -34.841 Base-Backbone interact. energy: -1.521 local terms energy: -65.653377 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -7.012 tors. eta vs tors. theta energy: 3.120 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: 10, replica: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -103.480550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.480550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.480550 (E_RNA) where: Base-Base interactions energy: -47.880 where: short stacking energy: -35.630 Base-Backbone interact. energy: 0.150 local terms energy: -55.751264 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -13.366 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -2.394 tors. eta vs tors. theta energy: -0.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -331.483441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.483441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.483441 (E_RNA) where: Base-Base interactions energy: -221.308 where: short stacking energy: -108.540 Base-Backbone interact. energy: -0.003 local terms energy: -110.172731 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -15.228 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -34.081 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: 2, replica: 4 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -345.989998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.989998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.989998 (E_RNA) where: Base-Base interactions energy: -235.883 where: short stacking energy: -109.166 Base-Backbone interact. energy: -0.711 local terms energy: -109.396817 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -14.563 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: 3, replica: 6 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -305.069853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.069853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.069853 (E_RNA) where: Base-Base interactions energy: -204.039 where: short stacking energy: -105.558 Base-Backbone interact. energy: -1.757 local terms energy: -99.274059 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -17.851 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: 4, replica: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -278.244153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.244153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.244153 (E_RNA) where: Base-Base interactions energy: -183.339 where: short stacking energy: -85.531 Base-Backbone interact. energy: -0.753 local terms energy: -94.151680 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -20.417 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: 5, replica: 9 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -263.671683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.671683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.671683 (E_RNA) where: Base-Base interactions energy: -167.155 where: short stacking energy: -86.505 Base-Backbone interact. energy: -0.370 local terms energy: -96.146321 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -22.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -215.335887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.335887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.335887 (E_RNA) where: Base-Base interactions energy: -131.859 where: short stacking energy: -90.818 Base-Backbone interact. energy: -0.550 local terms energy: -82.927032 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -14.497 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -22.482 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: 2 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -197.833022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.833022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.833022 (E_RNA) where: Base-Base interactions energy: -116.774 where: short stacking energy: -66.677 Base-Backbone interact. energy: -0.201 local terms energy: -80.858118 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -9.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -124.088131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.088131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.088131 (E_RNA) where: Base-Base interactions energy: -56.493 where: short stacking energy: -47.786 Base-Backbone interact. energy: -0.603 local terms energy: -66.991948 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -14.096 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: 0.500 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: 9, replica: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -115.367440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.367440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.367440 (E_RNA) where: Base-Base interactions energy: -48.819 where: short stacking energy: -31.201 Base-Backbone interact. energy: -2.172 local terms energy: -64.376700 where: bonds (distance) C4'-P energy: -14.076 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -18.612 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: 5.972 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: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -120.802614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.802614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.802614 (E_RNA) where: Base-Base interactions energy: -55.355 where: short stacking energy: -30.373 Base-Backbone interact. energy: -1.060 local terms energy: -64.387874 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -0.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -349.209570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.209570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.209570 (E_RNA) where: Base-Base interactions energy: -238.602 where: short stacking energy: -112.596 Base-Backbone interact. energy: -0.833 local terms energy: -109.773852 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -16.085 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -34.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -334.291635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.291635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.291635 (E_RNA) where: Base-Base interactions energy: -222.238 where: short stacking energy: -116.760 Base-Backbone interact. energy: -0.028 local terms energy: -112.026079 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -31.408 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: 3, replica: 6 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -307.887033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.887033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.887033 (E_RNA) where: Base-Base interactions energy: -198.035 where: short stacking energy: -96.905 Base-Backbone interact. energy: -0.790 local terms energy: -109.061889 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -18.919 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -27.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -275.901524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.901524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.901524 (E_RNA) where: Base-Base interactions energy: -180.496 where: short stacking energy: -79.823 Base-Backbone interact. energy: -0.264 local terms energy: -95.142210 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -19.763 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: 5, replica: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -266.208597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.208597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.208597 (E_RNA) where: Base-Base interactions energy: -177.249 where: short stacking energy: -91.571 Base-Backbone interact. energy: -0.308 local terms energy: -88.651612 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -15.334 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -26.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -200.864270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.864270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.864270 (E_RNA) where: Base-Base interactions energy: -116.710 where: short stacking energy: -74.957 Base-Backbone interact. energy: -0.050 local terms energy: -84.104681 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -14.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -139.559789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.559789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.559789 (E_RNA) where: Base-Base interactions energy: -67.434 where: short stacking energy: -58.759 Base-Backbone interact. energy: -0.748 local terms energy: -71.378008 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -8.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -182.122538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.122538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.122538 (E_RNA) where: Base-Base interactions energy: -106.721 where: short stacking energy: -56.798 Base-Backbone interact. energy: -0.478 local terms energy: -74.923326 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -10.120 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -12.563 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: 9, replica: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -140.214088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.214088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.214088 (E_RNA) where: Base-Base interactions energy: -70.077 where: short stacking energy: -52.252 Base-Backbone interact. energy: -0.247 local terms energy: -69.890017 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -13.297 flat angles P-C4'-P energy: -6.780 tors. eta vs tors. theta energy: -8.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -107.148640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.148640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.148640 (E_RNA) where: Base-Base interactions energy: -41.870 where: short stacking energy: -35.490 Base-Backbone interact. energy: -0.265 local terms energy: -65.013867 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -17.927 flat angles P-C4'-P energy: -8.991 tors. eta vs tors. theta energy: -1.079 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: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -345.492561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.492561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.492561 (E_RNA) where: Base-Base interactions energy: -238.475 where: short stacking energy: -109.322 Base-Backbone interact. energy: -1.452 local terms energy: -105.565635 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -33.471 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: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -308.857873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.857873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.857873 (E_RNA) where: Base-Base interactions energy: -202.684 where: short stacking energy: -105.080 Base-Backbone interact. energy: 0.223 local terms energy: -106.397554 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -31.014 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: 3, replica: 3 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -307.550272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.550272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.550272 (E_RNA) where: Base-Base interactions energy: -203.152 where: short stacking energy: -97.551 Base-Backbone interact. energy: -0.215 local terms energy: -104.183106 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: -29.775 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: 10 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -279.638672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.638672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.638672 (E_RNA) where: Base-Base interactions energy: -195.267 where: short stacking energy: -88.382 Base-Backbone interact. energy: -0.642 local terms energy: -83.730120 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -17.190 flat angles P-C4'-P energy: -6.386 tors. eta vs tors. theta energy: -23.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -256.851417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.851417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.851417 (E_RNA) where: Base-Base interactions energy: -163.981 where: short stacking energy: -89.923 Base-Backbone interact. energy: -1.292 local terms energy: -91.578075 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -21.231 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: 5 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -194.483314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.483314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.483314 (E_RNA) where: Base-Base interactions energy: -116.485 where: short stacking energy: -61.738 Base-Backbone interact. energy: 0.329 local terms energy: -78.326973 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -16.668 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -14.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -124.256325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.256325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.256325 (E_RNA) where: Base-Base interactions energy: -58.093 where: short stacking energy: -48.946 Base-Backbone interact. energy: -0.428 local terms energy: -65.735117 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -15.847 flat angles P-C4'-P energy: -8.469 tors. eta vs tors. theta energy: -6.287 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: 2 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -184.053500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.053500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.053500 (E_RNA) where: Base-Base interactions energy: -105.567 where: short stacking energy: -70.426 Base-Backbone interact. energy: -0.131 local terms energy: -78.355615 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -12.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -111.689174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.689174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.689174 (E_RNA) where: Base-Base interactions energy: -41.871 where: short stacking energy: -36.787 Base-Backbone interact. energy: -0.287 local terms energy: -69.531370 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -2.331 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: 10, replica: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -111.570801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.570801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.570801 (E_RNA) where: Base-Base interactions energy: -57.248 where: short stacking energy: -57.248 Base-Backbone interact. energy: 0.855 local terms energy: -55.178028 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -3.328 flat angles C4'-P-C4' energy: -17.689 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: -8.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -353.083735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.083735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.083735 (E_RNA) where: Base-Base interactions energy: -234.057 where: short stacking energy: -109.748 Base-Backbone interact. energy: -0.733 local terms energy: -118.294192 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -35.293 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: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -312.284003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.284003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.284003 (E_RNA) where: Base-Base interactions energy: -203.933 where: short stacking energy: -106.077 Base-Backbone interact. energy: -0.010 local terms energy: -108.340336 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -34.056 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: 3, replica: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -301.093432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.093432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.093432 (E_RNA) where: Base-Base interactions energy: -193.518 where: short stacking energy: -95.607 Base-Backbone interact. energy: -1.183 local terms energy: -106.391968 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -28.884 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: 10 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -300.241663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.241663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.241663 (E_RNA) where: Base-Base interactions energy: -203.873 where: short stacking energy: -88.522 Base-Backbone interact. energy: 1.275 local terms energy: -97.643876 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -23.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -257.474701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.474701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.474701 (E_RNA) where: Base-Base interactions energy: -153.284 where: short stacking energy: -75.320 Base-Backbone interact. energy: 0.374 local terms energy: -104.564055 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -16.987 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: 6, replica: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -195.088955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.088955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.088955 (E_RNA) where: Base-Base interactions energy: -111.342 where: short stacking energy: -62.491 Base-Backbone interact. energy: -0.726 local terms energy: -83.021628 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -11.960 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: 7, replica: 2 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -180.807130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.807130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.807130 (E_RNA) where: Base-Base interactions energy: -102.869 where: short stacking energy: -61.901 Base-Backbone interact. energy: -0.193 local terms energy: -77.745129 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -18.056 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -8.901 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: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -123.042042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.042042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.042042 (E_RNA) where: Base-Base interactions energy: -48.247 where: short stacking energy: -41.186 Base-Backbone interact. energy: -0.276 local terms energy: -74.519553 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -8.303 tors. eta vs tors. theta energy: -7.865 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: 9, replica: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -122.110479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.110479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.110479 (E_RNA) where: Base-Base interactions energy: -59.104 where: short stacking energy: -46.426 Base-Backbone interact. energy: -0.106 local terms energy: -62.900592 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -2.471 tors. eta vs tors. theta energy: -3.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -109.921758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.921758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.921758 (E_RNA) where: Base-Base interactions energy: -37.164 where: short stacking energy: -38.364 Base-Backbone interact. energy: -0.314 local terms energy: -72.443478 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -5.151 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: 4 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -354.433675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.433675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.433675 (E_RNA) where: Base-Base interactions energy: -241.027 where: short stacking energy: -105.647 Base-Backbone interact. energy: -0.906 local terms energy: -112.500057 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -31.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -317.578555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.578555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.578555 (E_RNA) where: Base-Base interactions energy: -199.580 where: short stacking energy: -107.111 Base-Backbone interact. energy: -0.013 local terms energy: -117.985518 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -31.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -322.005646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.005646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.005646 (E_RNA) where: Base-Base interactions energy: -212.188 where: short stacking energy: -97.357 Base-Backbone interact. energy: -0.142 local terms energy: -109.675791 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -14.543 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -29.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -299.692336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.692336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.692336 (E_RNA) where: Base-Base interactions energy: -198.734 where: short stacking energy: -101.258 Base-Backbone interact. energy: -0.382 local terms energy: -100.576338 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -23.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -261.255421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.255421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.255421 (E_RNA) where: Base-Base interactions energy: -170.150 where: short stacking energy: -87.989 Base-Backbone interact. energy: -0.519 local terms energy: -90.586705 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -14.347 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -19.073 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: 6, replica: 2 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -200.384126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.384126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.384126 (E_RNA) where: Base-Base interactions energy: -113.545 where: short stacking energy: -62.686 Base-Backbone interact. energy: -0.055 local terms energy: -86.784871 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: -15.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -204.858674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.858674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.858674 (E_RNA) where: Base-Base interactions energy: -116.401 where: short stacking energy: -63.583 Base-Backbone interact. energy: -0.507 local terms energy: -87.951163 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -15.869 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -16.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -110.335929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.335929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.335929 (E_RNA) where: Base-Base interactions energy: -46.080 where: short stacking energy: -38.064 Base-Backbone interact. energy: -0.319 local terms energy: -63.936731 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -13.148 flat angles C4'-P-C4' energy: -18.866 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: 2.576 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: 9, replica: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -121.556689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.556689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.556689 (E_RNA) where: Base-Base interactions energy: -48.116 where: short stacking energy: -43.219 Base-Backbone interact. energy: 0.656 local terms energy: -74.097156 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -10.364 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: 10, replica: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -99.076087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.076087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.076087 (E_RNA) where: Base-Base interactions energy: -48.629 where: short stacking energy: -48.629 Base-Backbone interact. energy: -0.130 local terms energy: -50.316757 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -9.875 flat angles P-C4'-P energy: -4.521 tors. eta vs tors. theta energy: -0.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -355.509431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.509431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.509431 (E_RNA) where: Base-Base interactions energy: -243.136 where: short stacking energy: -111.375 Base-Backbone interact. energy: -0.688 local terms energy: -111.685258 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -32.131 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: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -299.320740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.320740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.320740 (E_RNA) where: Base-Base interactions energy: -194.830 where: short stacking energy: -101.066 Base-Backbone interact. energy: -0.058 local terms energy: -104.432184 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -29.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -313.052560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.052560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.052560 (E_RNA) where: Base-Base interactions energy: -212.607 where: short stacking energy: -101.885 Base-Backbone interact. energy: 1.130 local terms energy: -101.574922 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -25.766 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: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -305.377914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.377914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.377914 (E_RNA) where: Base-Base interactions energy: -208.769 where: short stacking energy: -98.608 Base-Backbone interact. energy: -0.286 local terms energy: -96.322786 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -27.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -264.626183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.626183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.626183 (E_RNA) where: Base-Base interactions energy: -167.368 where: short stacking energy: -86.396 Base-Backbone interact. energy: -0.722 local terms energy: -96.536816 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -23.267 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: 6, replica: 2 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -207.994531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.994531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.994531 (E_RNA) where: Base-Base interactions energy: -132.071 where: short stacking energy: -75.974 Base-Backbone interact. energy: -0.107 local terms energy: -75.816330 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -20.215 flat angles P-C4'-P energy: -7.260 tors. eta vs tors. theta energy: -16.402 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: 7, replica: 8 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -149.681208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.681208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.681208 (E_RNA) where: Base-Base interactions energy: -82.695 where: short stacking energy: -53.036 Base-Backbone interact. energy: -0.098 local terms energy: -66.888091 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -6.514 tors. eta vs tors. theta energy: -9.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -191.881714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.881714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.881714 (E_RNA) where: Base-Base interactions energy: -119.745 where: short stacking energy: -68.512 Base-Backbone interact. energy: -0.293 local terms energy: -71.843997 where: bonds (distance) C4'-P energy: -12.410 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -7.980 tors. eta vs tors. theta energy: -13.043 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: 9, replica: 1 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -107.928199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.928199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.928199 (E_RNA) where: Base-Base interactions energy: -45.649 where: short stacking energy: -35.047 Base-Backbone interact. energy: -0.278 local terms energy: -62.001492 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -13.397 flat angles P-C4'-P energy: -11.072 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: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -104.228563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.228563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.228563 (E_RNA) where: Base-Base interactions energy: -44.443 where: short stacking energy: -39.626 Base-Backbone interact. energy: -0.512 local terms energy: -59.273971 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -11.103 flat angles P-C4'-P energy: -4.493 tors. eta vs tors. theta energy: -7.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -348.212969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.212969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.212969 (E_RNA) where: Base-Base interactions energy: -237.779 where: short stacking energy: -113.809 Base-Backbone interact. energy: -0.489 local terms energy: -109.944767 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -30.549 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: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -310.405216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.405216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.405216 (E_RNA) where: Base-Base interactions energy: -201.563 where: short stacking energy: -110.453 Base-Backbone interact. energy: -0.580 local terms energy: -108.261548 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -16.044 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: 3, replica: 10 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -309.260559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.260559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.260559 (E_RNA) where: Base-Base interactions energy: -212.892 where: short stacking energy: -94.167 Base-Backbone interact. energy: -0.290 local terms energy: -96.078729 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -22.080 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: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -303.936362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.936362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.936362 (E_RNA) where: Base-Base interactions energy: -201.807 where: short stacking energy: -99.982 Base-Backbone interact. energy: -0.014 local terms energy: -102.115627 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -28.922 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: 5, replica: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -256.238659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.238659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.238659 (E_RNA) where: Base-Base interactions energy: -155.120 where: short stacking energy: -92.267 Base-Backbone interact. energy: 0.180 local terms energy: -101.298763 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -26.227 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: 2 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -214.687252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.687252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.687252 (E_RNA) where: Base-Base interactions energy: -125.175 where: short stacking energy: -75.628 Base-Backbone interact. energy: -0.008 local terms energy: -89.504348 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -18.426 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: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -139.115920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.115920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.115920 (E_RNA) where: Base-Base interactions energy: -60.689 where: short stacking energy: -46.446 Base-Backbone interact. energy: -0.017 local terms energy: -78.409083 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -8.518 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: 8, replica: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -198.821994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.821994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.821994 (E_RNA) where: Base-Base interactions energy: -112.825 where: short stacking energy: -64.985 Base-Backbone interact. energy: 0.159 local terms energy: -86.155470 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -16.903 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: 9, replica: 1 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -116.602441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.602441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.602441 (E_RNA) where: Base-Base interactions energy: -44.708 where: short stacking energy: -44.302 Base-Backbone interact. energy: -0.119 local terms energy: -71.775989 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -17.032 flat angles P-C4'-P energy: 0.243 tors. eta vs tors. theta energy: -8.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -107.535780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.535780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.535780 (E_RNA) where: Base-Base interactions energy: -39.337 where: short stacking energy: -37.659 Base-Backbone interact. energy: 1.279 local terms energy: -69.477591 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -1.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -351.902942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.902942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.902942 (E_RNA) where: Base-Base interactions energy: -234.664 where: short stacking energy: -102.535 Base-Backbone interact. energy: -1.469 local terms energy: -115.770260 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -34.543 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: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -315.105210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.105210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.105210 (E_RNA) where: Base-Base interactions energy: -212.428 where: short stacking energy: -109.292 Base-Backbone interact. energy: -0.218 local terms energy: -102.459134 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -34.565 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: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -314.632769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.632769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.632769 (E_RNA) where: Base-Base interactions energy: -202.544 where: short stacking energy: -98.684 Base-Backbone interact. energy: -0.007 local terms energy: -112.081623 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -31.869 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: 10 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -276.188935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.188935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.188935 (E_RNA) where: Base-Base interactions energy: -184.143 where: short stacking energy: -79.377 Base-Backbone interact. energy: -1.155 local terms energy: -90.891279 where: bonds (distance) C4'-P energy: -12.350 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -22.830 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -17.626 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: 328 Temperature: 1.100000 Total energy: -254.162906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.162906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.162906 (E_RNA) where: Base-Base interactions energy: -159.695 where: short stacking energy: -89.651 Base-Backbone interact. energy: -0.298 local terms energy: -94.169968 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -9.198 tors. eta vs tors. theta energy: -21.970 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: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -202.979945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.979945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.979945 (E_RNA) where: Base-Base interactions energy: -109.245 where: short stacking energy: -57.291 Base-Backbone interact. energy: -0.060 local terms energy: -93.674712 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -15.111 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: 7, replica: 5 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -175.197855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.197855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.197855 (E_RNA) where: Base-Base interactions energy: -92.177 where: short stacking energy: -59.926 Base-Backbone interact. energy: 1.019 local terms energy: -84.040541 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -13.926 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: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -130.306105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.306105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.306105 (E_RNA) where: Base-Base interactions energy: -57.892 where: short stacking energy: -56.520 Base-Backbone interact. energy: -0.300 local terms energy: -72.113531 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -14.777 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -6.672 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: 9, replica: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -120.044895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.044895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.044895 (E_RNA) where: Base-Base interactions energy: -55.679 where: short stacking energy: -55.616 Base-Backbone interact. energy: -0.621 local terms energy: -63.745164 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -4.408 tors. eta vs tors. theta energy: -7.125 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: 10, replica: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -111.967592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.967592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.967592 (E_RNA) where: Base-Base interactions energy: -32.910 where: short stacking energy: -32.910 Base-Backbone interact. energy: 0.873 local terms energy: -79.930159 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -1.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -346.438750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.438750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.438750 (E_RNA) where: Base-Base interactions energy: -230.814 where: short stacking energy: -102.406 Base-Backbone interact. energy: -0.964 local terms energy: -114.660674 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -34.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -323.818057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.818057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.818057 (E_RNA) where: Base-Base interactions energy: -215.723 where: short stacking energy: -102.040 Base-Backbone interact. energy: -0.090 local terms energy: -108.005624 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -31.628 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: 3, replica: 6 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -304.145597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.145597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.145597 (E_RNA) where: Base-Base interactions energy: -196.670 where: short stacking energy: -103.835 Base-Backbone interact. energy: -0.138 local terms energy: -107.337958 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -32.507 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: 9 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -273.111375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.111375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.111375 (E_RNA) where: Base-Base interactions energy: -184.556 where: short stacking energy: -90.538 Base-Backbone interact. energy: -0.822 local terms energy: -87.733522 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -17.335 flat angles P-C4'-P energy: -8.698 tors. eta vs tors. theta energy: -23.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -267.645266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.645266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.645266 (E_RNA) where: Base-Base interactions energy: -179.150 where: short stacking energy: -81.796 Base-Backbone interact. energy: -0.511 local terms energy: -87.984581 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -17.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -215.758355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.758355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.758355 (E_RNA) where: Base-Base interactions energy: -126.104 where: short stacking energy: -73.472 Base-Backbone interact. energy: -0.169 local terms energy: -89.485078 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -16.798 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: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -186.564403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.564403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.564403 (E_RNA) where: Base-Base interactions energy: -96.831 where: short stacking energy: -58.764 Base-Backbone interact. energy: 0.277 local terms energy: -90.010046 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -16.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -114.579886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.579886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.579886 (E_RNA) where: Base-Base interactions energy: -44.131 where: short stacking energy: -23.555 Base-Backbone interact. energy: -0.583 local terms energy: -69.865646 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -18.467 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: 1.192 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: 9, replica: 8 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -113.084338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.084338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.084338 (E_RNA) where: Base-Base interactions energy: -48.288 where: short stacking energy: -41.520 Base-Backbone interact. energy: -1.242 local terms energy: -63.554952 where: bonds (distance) C4'-P energy: -13.763 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -16.020 flat angles P-C4'-P energy: -7.926 tors. eta vs tors. theta energy: -2.906 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: 10, replica: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -104.657502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.657502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.657502 (E_RNA) where: Base-Base interactions energy: -44.766 where: short stacking energy: -36.495 Base-Backbone interact. energy: -0.348 local terms energy: -59.544074 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -14.499 flat angles P-C4'-P energy: -4.782 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: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -350.236426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.236426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.236426 (E_RNA) where: Base-Base interactions energy: -240.194 where: short stacking energy: -110.177 Base-Backbone interact. energy: -0.730 local terms energy: -109.312540 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -34.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -316.727088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.727088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.727088 (E_RNA) where: Base-Base interactions energy: -209.588 where: short stacking energy: -98.689 Base-Backbone interact. energy: -0.176 local terms energy: -106.962969 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -15.006 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -32.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -310.260783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.260783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.260783 (E_RNA) where: Base-Base interactions energy: -198.785 where: short stacking energy: -102.036 Base-Backbone interact. energy: -0.390 local terms energy: -111.085755 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -29.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -260.912973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.912973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.912973 (E_RNA) where: Base-Base interactions energy: -167.246 where: short stacking energy: -83.113 Base-Backbone interact. energy: 0.560 local terms energy: -94.227707 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: -22.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -241.913709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.913709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.913709 (E_RNA) where: Base-Base interactions energy: -143.888 where: short stacking energy: -81.577 Base-Backbone interact. energy: -0.619 local terms energy: -97.406018 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -16.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -191.563291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.563291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.563291 (E_RNA) where: Base-Base interactions energy: -124.001 where: short stacking energy: -73.000 Base-Backbone interact. energy: -1.200 local terms energy: -66.362617 where: bonds (distance) C4'-P energy: -10.298 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -20.690 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -5.345 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: 7, replica: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -194.590176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.590176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.590176 (E_RNA) where: Base-Base interactions energy: -126.407 where: short stacking energy: -80.150 Base-Backbone interact. energy: -0.128 local terms energy: -68.055130 where: bonds (distance) C4'-P energy: -8.843 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -1.212 tors. eta vs tors. theta energy: -18.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -133.118594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.118594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.118594 (E_RNA) where: Base-Base interactions energy: -56.179 where: short stacking energy: -54.791 Base-Backbone interact. energy: -0.153 local terms energy: -76.787109 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -8.693 tors. eta vs tors. theta energy: -12.001 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: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -110.615895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.615895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.615895 (E_RNA) where: Base-Base interactions energy: -41.613 where: short stacking energy: -41.782 Base-Backbone interact. energy: -0.761 local terms energy: -68.242030 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -16.731 flat angles P-C4'-P energy: -8.096 tors. eta vs tors. theta energy: -6.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -115.292785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.292785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.292785 (E_RNA) where: Base-Base interactions energy: -59.258 where: short stacking energy: -57.043 Base-Backbone interact. energy: 0.007 local terms energy: -56.042214 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -14.027 flat angles P-C4'-P energy: -5.144 tors. eta vs tors. theta energy: -2.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -340.642565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.642565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.642565 (E_RNA) where: Base-Base interactions energy: -231.019 where: short stacking energy: -103.094 Base-Backbone interact. energy: -0.607 local terms energy: -109.016754 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -32.866 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: 331 Temperature: 0.950000 Total energy: -341.829808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.829808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.829808 (E_RNA) where: Base-Base interactions energy: -222.957 where: short stacking energy: -106.876 Base-Backbone interact. energy: -0.690 local terms energy: -118.182707 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -31.822 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: 6 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -303.051330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.051330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.051330 (E_RNA) where: Base-Base interactions energy: -195.275 where: short stacking energy: -103.450 Base-Backbone interact. energy: -0.155 local terms energy: -107.621413 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -26.941 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: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -276.291134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.291134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.291134 (E_RNA) where: Base-Base interactions energy: -176.024 where: short stacking energy: -84.563 Base-Backbone interact. energy: -1.096 local terms energy: -99.170470 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -21.285 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: 10 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -245.420254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.420254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.420254 (E_RNA) where: Base-Base interactions energy: -149.262 where: short stacking energy: -85.690 Base-Backbone interact. energy: -0.365 local terms energy: -95.793064 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -16.005 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: 6, replica: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -200.770234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.770234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.770234 (E_RNA) where: Base-Base interactions energy: -120.201 where: short stacking energy: -70.887 Base-Backbone interact. energy: -0.062 local terms energy: -80.506921 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -15.879 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -10.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -185.146993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.146993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.146993 (E_RNA) where: Base-Base interactions energy: -110.356 where: short stacking energy: -72.949 Base-Backbone interact. energy: -0.307 local terms energy: -74.483461 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -15.431 flat angles P-C4'-P energy: -8.161 tors. eta vs tors. theta energy: -14.310 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: 331 Temperature: 1.250000 Total energy: -124.165288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.165288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.165288 (E_RNA) where: Base-Base interactions energy: -47.045 where: short stacking energy: -46.676 Base-Backbone interact. energy: -0.503 local terms energy: -76.617944 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -8.539 tors. eta vs tors. theta energy: -10.278 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: 9, replica: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -113.066801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.066801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.066801 (E_RNA) where: Base-Base interactions energy: -46.854 where: short stacking energy: -41.039 Base-Backbone interact. energy: -0.427 local terms energy: -65.785132 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -17.468 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: -11.088 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: 10, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -105.268983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.268983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.268983 (E_RNA) where: Base-Base interactions energy: -38.152 where: short stacking energy: -38.112 Base-Backbone interact. energy: -0.139 local terms energy: -66.977870 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -17.792 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -0.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -323.266308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.266308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.266308 (E_RNA) where: Base-Base interactions energy: -210.271 where: short stacking energy: -113.527 Base-Backbone interact. energy: -0.332 local terms energy: -112.663125 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -32.494 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: 4 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -337.643211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.643211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.643211 (E_RNA) where: Base-Base interactions energy: -227.659 where: short stacking energy: -102.102 Base-Backbone interact. energy: -0.459 local terms energy: -109.524951 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -8.137 tors. eta vs tors. theta energy: -33.176 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: 6 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -292.460854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.460854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.460854 (E_RNA) where: Base-Base interactions energy: -192.913 where: short stacking energy: -93.116 Base-Backbone interact. energy: -0.869 local terms energy: -98.678046 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -23.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -287.314414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.314414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.314414 (E_RNA) where: Base-Base interactions energy: -189.752 where: short stacking energy: -94.327 Base-Backbone interact. energy: 0.186 local terms energy: -97.748661 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -24.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -249.722763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.722763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.722763 (E_RNA) where: Base-Base interactions energy: -149.450 where: short stacking energy: -85.837 Base-Backbone interact. energy: -0.585 local terms energy: -99.688405 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -21.697 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: 332 Temperature: 1.150000 Total energy: -212.966869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.966869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.966869 (E_RNA) where: Base-Base interactions energy: -122.154 where: short stacking energy: -76.209 Base-Backbone interact. energy: 0.016 local terms energy: -90.828965 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -8.777 tors. eta vs tors. theta energy: -18.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -192.065610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.065610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.065610 (E_RNA) where: Base-Base interactions energy: -110.569 where: short stacking energy: -71.873 Base-Backbone interact. energy: -0.444 local terms energy: -81.052653 where: bonds (distance) C4'-P energy: -10.310 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -16.995 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -17.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -124.169667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.169667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.169667 (E_RNA) where: Base-Base interactions energy: -54.939 where: short stacking energy: -40.579 Base-Backbone interact. energy: 0.036 local terms energy: -69.266394 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -14.770 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -7.760 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: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -126.045505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.045505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.045505 (E_RNA) where: Base-Base interactions energy: -60.802 where: short stacking energy: -46.855 Base-Backbone interact. energy: -0.267 local terms energy: -64.975855 where: bonds (distance) C4'-P energy: -13.085 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -2.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -107.475375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.475375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.475375 (E_RNA) where: Base-Base interactions energy: -36.658 where: short stacking energy: -29.498 Base-Backbone interact. energy: -0.386 local terms energy: -70.430990 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -17.103 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -1.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -332.722002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.722002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.722002 (E_RNA) where: Base-Base interactions energy: -222.859 where: short stacking energy: -108.265 Base-Backbone interact. energy: -1.529 local terms energy: -108.334277 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -29.244 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: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -342.855760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.855760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.855760 (E_RNA) where: Base-Base interactions energy: -230.580 where: short stacking energy: -103.615 Base-Backbone interact. energy: -0.039 local terms energy: -112.237278 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -32.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -302.429363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.429363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.429363 (E_RNA) where: Base-Base interactions energy: -198.602 where: short stacking energy: -96.889 Base-Backbone interact. energy: -0.420 local terms energy: -103.407815 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -30.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -289.459451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.459451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.459451 (E_RNA) where: Base-Base interactions energy: -195.370 where: short stacking energy: -96.200 Base-Backbone interact. energy: 0.579 local terms energy: -94.668181 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -20.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -248.801161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.801161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.801161 (E_RNA) where: Base-Base interactions energy: -147.635 where: short stacking energy: -87.490 Base-Backbone interact. energy: -0.257 local terms energy: -100.909035 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -21.559 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: 6, replica: 2 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -217.982759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.982759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.982759 (E_RNA) where: Base-Base interactions energy: -136.742 where: short stacking energy: -69.958 Base-Backbone interact. energy: -0.159 local terms energy: -81.081865 where: bonds (distance) C4'-P energy: -13.441 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -17.075 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -11.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -199.809676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.809676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.809676 (E_RNA) where: Base-Base interactions energy: -112.334 where: short stacking energy: -76.866 Base-Backbone interact. energy: -0.174 local terms energy: -87.302241 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -19.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -119.339116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.339116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.339116 (E_RNA) where: Base-Base interactions energy: -52.121 where: short stacking energy: -52.334 Base-Backbone interact. energy: 3.638 local terms energy: -70.855315 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -15.407 flat angles C4'-P-C4' energy: -14.347 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -4.289 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: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -121.612248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.612248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.612248 (E_RNA) where: Base-Base interactions energy: -53.979 where: short stacking energy: -44.927 Base-Backbone interact. energy: 1.209 local terms energy: -68.842125 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -17.054 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -3.109 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: 10, replica: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -116.717368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.717368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.717368 (E_RNA) where: Base-Base interactions energy: -50.899 where: short stacking energy: -38.616 Base-Backbone interact. energy: -0.464 local terms energy: -65.353863 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -14.781 flat angles P-C4'-P energy: -6.499 tors. eta vs tors. theta energy: -7.299 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: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -353.627706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.627706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.627706 (E_RNA) where: Base-Base interactions energy: -235.575 where: short stacking energy: -109.200 Base-Backbone interact. energy: -0.049 local terms energy: -118.003785 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -31.720 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: 2, replica: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -318.725402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.725402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.725402 (E_RNA) where: Base-Base interactions energy: -214.691 where: short stacking energy: -98.970 Base-Backbone interact. energy: -0.084 local terms energy: -103.949923 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -16.260 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -26.820 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: 3, replica: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -282.558281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.558281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.558281 (E_RNA) where: Base-Base interactions energy: -179.417 where: short stacking energy: -90.401 Base-Backbone interact. energy: -1.344 local terms energy: -101.796926 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -18.173 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -23.218 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: 4, replica: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -281.686993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.686993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.686993 (E_RNA) where: Base-Base interactions energy: -183.076 where: short stacking energy: -88.996 Base-Backbone interact. energy: 1.273 local terms energy: -99.883946 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -18.057 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: 5, replica: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -238.852601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.852601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.852601 (E_RNA) where: Base-Base interactions energy: -152.307 where: short stacking energy: -82.467 Base-Backbone interact. energy: -0.687 local terms energy: -85.858458 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -9.339 tors. eta vs tors. theta energy: -19.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -227.135166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.135166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.135166 (E_RNA) where: Base-Base interactions energy: -134.728 where: short stacking energy: -72.257 Base-Backbone interact. energy: -0.052 local terms energy: -92.354800 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -19.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -126.704029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.704029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.704029 (E_RNA) where: Base-Base interactions energy: -55.400 where: short stacking energy: -43.199 Base-Backbone interact. energy: -0.404 local terms energy: -70.899391 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -18.193 flat angles P-C4'-P energy: -5.887 tors. eta vs tors. theta energy: -2.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -207.419751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.419751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.419751 (E_RNA) where: Base-Base interactions energy: -115.680 where: short stacking energy: -70.324 Base-Backbone interact. energy: -0.002 local terms energy: -91.736910 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -18.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -121.219824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.219824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.219824 (E_RNA) where: Base-Base interactions energy: -43.485 where: short stacking energy: -27.979 Base-Backbone interact. energy: 1.370 local terms energy: -79.104562 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -18.860 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: 1.129 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: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -102.275138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.275138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.275138 (E_RNA) where: Base-Base interactions energy: -45.700 where: short stacking energy: -37.604 Base-Backbone interact. energy: -0.205 local terms energy: -56.369680 where: bonds (distance) C4'-P energy: -12.811 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -13.754 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: -1.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -351.727959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.727959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.727959 (E_RNA) where: Base-Base interactions energy: -239.769 where: short stacking energy: -102.854 Base-Backbone interact. energy: -0.059 local terms energy: -111.899063 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -33.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -332.999264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.999264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.999264 (E_RNA) where: Base-Base interactions energy: -224.008 where: short stacking energy: -108.560 Base-Backbone interact. energy: -0.004 local terms energy: -108.987028 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -30.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -284.211673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.211673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.211673 (E_RNA) where: Base-Base interactions energy: -183.312 where: short stacking energy: -96.328 Base-Backbone interact. energy: -0.130 local terms energy: -100.769937 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -23.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -276.842433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.842433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.842433 (E_RNA) where: Base-Base interactions energy: -178.263 where: short stacking energy: -79.885 Base-Backbone interact. energy: -1.226 local terms energy: -97.353680 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -17.268 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: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -273.442681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.442681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.442681 (E_RNA) where: Base-Base interactions energy: -177.148 where: short stacking energy: -91.783 Base-Backbone interact. energy: -0.103 local terms energy: -96.190899 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -26.443 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: 10 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -255.497043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.497043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.497043 (E_RNA) where: Base-Base interactions energy: -166.194 where: short stacking energy: -77.684 Base-Backbone interact. energy: -0.165 local terms energy: -89.137821 where: bonds (distance) C4'-P energy: -11.586 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -21.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -124.281176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.281176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.281176 (E_RNA) where: Base-Base interactions energy: -60.159 where: short stacking energy: -58.845 Base-Backbone interact. energy: 0.018 local terms energy: -64.140210 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -14.552 flat angles P-C4'-P energy: -6.843 tors. eta vs tors. theta energy: -7.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -185.584677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.584677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.584677 (E_RNA) where: Base-Base interactions energy: -99.232 where: short stacking energy: -56.582 Base-Backbone interact. energy: -0.766 local terms energy: -85.586600 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -10.821 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: 9, replica: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -122.130951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.130951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.130951 (E_RNA) where: Base-Base interactions energy: -52.674 where: short stacking energy: -52.674 Base-Backbone interact. energy: -0.634 local terms energy: -68.823063 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -11.321 flat angles C4'-P-C4' energy: -11.544 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -10.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -118.037809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.037809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.037809 (E_RNA) where: Base-Base interactions energy: -54.026 where: short stacking energy: -40.382 Base-Backbone interact. energy: -0.361 local terms energy: -63.651089 where: bonds (distance) C4'-P energy: -9.664 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -17.267 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: -3.387 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: 3 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -327.844328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.844328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.844328 (E_RNA) where: Base-Base interactions energy: -211.792 where: short stacking energy: -103.159 Base-Backbone interact. energy: -0.061 local terms energy: -115.990757 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -32.676 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: 4 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -340.946415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.946415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.946415 (E_RNA) where: Base-Base interactions energy: -232.472 where: short stacking energy: -109.016 Base-Backbone interact. energy: -0.386 local terms energy: -108.088422 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -29.757 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: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -282.572986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.572986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.572986 (E_RNA) where: Base-Base interactions energy: -177.793 where: short stacking energy: -90.120 Base-Backbone interact. energy: -1.406 local terms energy: -103.374193 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -27.779 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: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -276.186736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.186736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.186736 (E_RNA) where: Base-Base interactions energy: -175.978 where: short stacking energy: -84.727 Base-Backbone interact. energy: 0.014 local terms energy: -100.221820 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -19.868 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -22.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -277.537744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.537744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.537744 (E_RNA) where: Base-Base interactions energy: -187.297 where: short stacking energy: -97.724 Base-Backbone interact. energy: -0.056 local terms energy: -90.184932 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -14.282 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -23.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -254.955680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.955680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.955680 (E_RNA) where: Base-Base interactions energy: -182.015 where: short stacking energy: -88.528 Base-Backbone interact. energy: -0.009 local terms energy: -72.931631 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -10.656 flat angles C4'-P-C4' energy: -13.872 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -20.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -196.447134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.447134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.447134 (E_RNA) where: Base-Base interactions energy: -103.064 where: short stacking energy: -58.106 Base-Backbone interact. energy: -0.239 local terms energy: -93.143938 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -13.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -129.341206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.341206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.341206 (E_RNA) where: Base-Base interactions energy: -53.177 where: short stacking energy: -41.270 Base-Backbone interact. energy: -0.097 local terms energy: -76.067020 where: bonds (distance) C4'-P energy: -15.181 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -16.264 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -10.258 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: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -116.921060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.921060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.921060 (E_RNA) where: Base-Base interactions energy: -48.409 where: short stacking energy: -45.187 Base-Backbone interact. energy: -0.199 local terms energy: -68.313074 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -4.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -101.090552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.090552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.090552 (E_RNA) where: Base-Base interactions energy: -50.483 where: short stacking energy: -27.924 Base-Backbone interact. energy: -1.255 local terms energy: -49.351645 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -8.727 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: 6.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -325.083719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.083719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.083719 (E_RNA) where: Base-Base interactions energy: -207.664 where: short stacking energy: -104.866 Base-Backbone interact. energy: -0.533 local terms energy: -116.886830 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -30.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -341.333297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.333297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.333297 (E_RNA) where: Base-Base interactions energy: -230.433 where: short stacking energy: -107.052 Base-Backbone interact. energy: -0.241 local terms energy: -110.659480 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -16.804 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: 3, replica: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -285.751550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.751550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.751550 (E_RNA) where: Base-Base interactions energy: -185.271 where: short stacking energy: -100.223 Base-Backbone interact. energy: -0.018 local terms energy: -100.462409 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -30.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -281.198140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.198140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.198140 (E_RNA) where: Base-Base interactions energy: -176.254 where: short stacking energy: -88.422 Base-Backbone interact. energy: -0.864 local terms energy: -104.080233 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -23.329 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: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -253.364301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.364301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.364301 (E_RNA) where: Base-Base interactions energy: -155.282 where: short stacking energy: -81.644 Base-Backbone interact. energy: -0.786 local terms energy: -97.296453 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -11.757 tors. eta vs tors. theta energy: -21.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -296.914790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.914790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.914790 (E_RNA) where: Base-Base interactions energy: -203.489 where: short stacking energy: -98.818 Base-Backbone interact. energy: -0.202 local terms energy: -93.223138 where: bonds (distance) C4'-P energy: -13.918 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -20.461 flat angles P-C4'-P energy: -9.295 tors. eta vs tors. theta energy: -27.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -216.775021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.775021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.775021 (E_RNA) where: Base-Base interactions energy: -124.899 where: short stacking energy: -74.347 Base-Backbone interact. energy: -0.204 local terms energy: -91.671791 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -19.319 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -15.968 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: 8 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -154.766625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.766625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.766625 (E_RNA) where: Base-Base interactions energy: -82.763 where: short stacking energy: -52.712 Base-Backbone interact. energy: -0.384 local terms energy: -71.619515 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -17.552 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -3.273 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: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -111.178678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.178678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.178678 (E_RNA) where: Base-Base interactions energy: -48.497 where: short stacking energy: -36.886 Base-Backbone interact. energy: -0.821 local terms energy: -61.861011 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -15.524 flat angles P-C4'-P energy: -6.136 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: 10, replica: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -109.717335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.717335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.717335 (E_RNA) where: Base-Base interactions energy: -40.571 where: short stacking energy: -33.181 Base-Backbone interact. energy: -0.444 local terms energy: -68.702338 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -14.348 flat angles P-C4'-P energy: -11.136 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: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -344.898536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.898536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.898536 (E_RNA) where: Base-Base interactions energy: -238.106 where: short stacking energy: -105.959 Base-Backbone interact. energy: -0.013 local terms energy: -106.779130 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -10.076 tors. eta vs tors. theta energy: -31.885 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: 338 Temperature: 0.950000 Total energy: -303.761697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.761697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.761697 (E_RNA) where: Base-Base interactions energy: -206.965 where: short stacking energy: -84.546 Base-Backbone interact. energy: -0.030 local terms energy: -96.766107 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -25.362 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: 9 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -289.425971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.425971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.425971 (E_RNA) where: Base-Base interactions energy: -185.628 where: short stacking energy: -96.597 Base-Backbone interact. energy: -0.011 local terms energy: -103.786976 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -27.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -253.259168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.259168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.259168 (E_RNA) where: Base-Base interactions energy: -165.487 where: short stacking energy: -85.514 Base-Backbone interact. energy: -0.068 local terms energy: -87.704164 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -20.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -283.735318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.735318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.735318 (E_RNA) where: Base-Base interactions energy: -182.371 where: short stacking energy: -90.728 Base-Backbone interact. energy: -0.075 local terms energy: -101.288771 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -19.369 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -21.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -221.383895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.383895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.383895 (E_RNA) where: Base-Base interactions energy: -139.421 where: short stacking energy: -65.905 Base-Backbone interact. energy: -0.070 local terms energy: -81.892594 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -7.606 tors. eta vs tors. theta energy: -12.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -187.751065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.751065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.751065 (E_RNA) where: Base-Base interactions energy: -110.220 where: short stacking energy: -63.495 Base-Backbone interact. energy: -0.400 local terms energy: -77.131503 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -15.531 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -13.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -127.168727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.168727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.168727 (E_RNA) where: Base-Base interactions energy: -54.178 where: short stacking energy: -41.695 Base-Backbone interact. energy: -1.065 local terms energy: -71.925262 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -15.843 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -5.556 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: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -132.000310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.000310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.000310 (E_RNA) where: Base-Base interactions energy: -75.672 where: short stacking energy: -46.714 Base-Backbone interact. energy: 0.792 local terms energy: -57.120568 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -13.896 flat angles P-C4'-P energy: -3.428 tors. eta vs tors. theta energy: -2.382 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: 10, replica: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -122.376021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.376021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.376021 (E_RNA) where: Base-Base interactions energy: -55.008 where: short stacking energy: -52.853 Base-Backbone interact. energy: -1.445 local terms energy: -65.923151 where: bonds (distance) C4'-P energy: -15.114 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -8.444 tors. eta vs tors. theta energy: -5.126 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: 1, replica: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -347.592364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.592364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.592364 (E_RNA) where: Base-Base interactions energy: -235.747 where: short stacking energy: -105.175 Base-Backbone interact. energy: -0.165 local terms energy: -111.680370 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -31.479 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: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -322.492561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.492561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.492561 (E_RNA) where: Base-Base interactions energy: -215.030 where: short stacking energy: -103.439 Base-Backbone interact. energy: -0.290 local terms energy: -107.172795 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -32.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -305.129993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.129993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.129993 (E_RNA) where: Base-Base interactions energy: -204.393 where: short stacking energy: -105.771 Base-Backbone interact. energy: -0.023 local terms energy: -100.713721 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -19.310 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -31.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -262.570340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.570340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.570340 (E_RNA) where: Base-Base interactions energy: -159.549 where: short stacking energy: -88.976 Base-Backbone interact. energy: -0.098 local terms energy: -102.922876 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -25.470 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: 10 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -307.199671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.199671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.199671 (E_RNA) where: Base-Base interactions energy: -211.118 where: short stacking energy: -98.371 Base-Backbone interact. energy: -0.005 local terms energy: -96.076631 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -27.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -211.908631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.908631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.908631 (E_RNA) where: Base-Base interactions energy: -121.523 where: short stacking energy: -73.981 Base-Backbone interact. energy: -0.069 local terms energy: -90.316615 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -18.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -194.301589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.301589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.301589 (E_RNA) where: Base-Base interactions energy: -121.421 where: short stacking energy: -71.713 Base-Backbone interact. energy: -1.311 local terms energy: -71.569952 where: bonds (distance) C4'-P energy: -13.359 bonds (distance) P-C4' energy: -12.949 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -7.744 tors. eta vs tors. theta energy: -14.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -121.712356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.712356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.712356 (E_RNA) where: Base-Base interactions energy: -55.766 where: short stacking energy: -46.328 Base-Backbone interact. energy: -1.319 local terms energy: -64.627317 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -5.099 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: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -117.946905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.946905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.946905 (E_RNA) where: Base-Base interactions energy: -58.603 where: short stacking energy: -58.603 Base-Backbone interact. energy: -0.075 local terms energy: -59.268894 where: bonds (distance) C4'-P energy: -8.379 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -0.135 tors. eta vs tors. theta energy: -10.494 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: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -107.345619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.345619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.345619 (E_RNA) where: Base-Base interactions energy: -48.642 where: short stacking energy: -48.642 Base-Backbone interact. energy: -0.787 local terms energy: -57.916467 where: bonds (distance) C4'-P energy: -13.385 bonds (distance) P-C4' energy: -12.337 flat angles C4'-P-C4' energy: -14.275 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -7.022 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: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -327.894713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.894713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.894713 (E_RNA) where: Base-Base interactions energy: -214.846 where: short stacking energy: -99.555 Base-Backbone interact. energy: -0.018 local terms energy: -113.030589 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -16.573 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: 2, replica: 4 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -339.062313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.062313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.062313 (E_RNA) where: Base-Base interactions energy: -229.297 where: short stacking energy: -110.946 Base-Backbone interact. energy: -0.008 local terms energy: -109.757125 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -31.481 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: 9 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -288.648828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.648828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.648828 (E_RNA) where: Base-Base interactions energy: -187.118 where: short stacking energy: -86.942 Base-Backbone interact. energy: -0.084 local terms energy: -101.446229 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -28.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -247.202442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.202442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.202442 (E_RNA) where: Base-Base interactions energy: -157.114 where: short stacking energy: -77.253 Base-Backbone interact. energy: -0.246 local terms energy: -89.842061 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -8.195 tors. eta vs tors. theta energy: -19.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -311.337538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.337538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.337538 (E_RNA) where: Base-Base interactions energy: -208.819 where: short stacking energy: -98.815 Base-Backbone interact. energy: -0.749 local terms energy: -101.769870 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -30.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -212.823949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.823949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.823949 (E_RNA) where: Base-Base interactions energy: -126.611 where: short stacking energy: -71.314 Base-Backbone interact. energy: -3.000 local terms energy: -83.212723 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -13.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -199.469748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.469748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.469748 (E_RNA) where: Base-Base interactions energy: -119.127 where: short stacking energy: -67.477 Base-Backbone interact. energy: -0.662 local terms energy: -79.681002 where: bonds (distance) C4'-P energy: -12.745 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -19.746 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -13.557 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: 8 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -150.267025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.267025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.267025 (E_RNA) where: Base-Base interactions energy: -79.009 where: short stacking energy: -47.062 Base-Backbone interact. energy: -0.938 local terms energy: -70.319551 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -7.944 tors. eta vs tors. theta energy: -3.379 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: 9, replica: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -118.964923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.964923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.964923 (E_RNA) where: Base-Base interactions energy: -49.538 where: short stacking energy: -50.438 Base-Backbone interact. energy: -0.246 local terms energy: -69.180453 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -14.257 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -8.947 tors. eta vs tors. theta energy: -7.614 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: 10, replica: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -104.561743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.561743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.561743 (E_RNA) where: Base-Base interactions energy: -51.712 where: short stacking energy: -32.268 Base-Backbone interact. energy: 2.351 local terms energy: -55.200827 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -6.685 tors. eta vs tors. theta energy: 3.472 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: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -319.293101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.293101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.293101 (E_RNA) where: Base-Base interactions energy: -219.542 where: short stacking energy: -103.403 Base-Backbone interact. energy: -0.825 local terms energy: -98.925484 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -15.202 flat angles C4'-P-C4' energy: -17.177 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -29.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -353.128240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.128240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.128240 (E_RNA) where: Base-Base interactions energy: -238.115 where: short stacking energy: -112.997 Base-Backbone interact. energy: -0.004 local terms energy: -115.008401 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -31.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -288.195110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.195110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.195110 (E_RNA) where: Base-Base interactions energy: -195.965 where: short stacking energy: -96.037 Base-Backbone interact. energy: -0.362 local terms energy: -91.867699 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -8.019 tors. eta vs tors. theta energy: -23.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -316.628889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.628889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.628889 (E_RNA) where: Base-Base interactions energy: -212.737 where: short stacking energy: -99.245 Base-Backbone interact. energy: -0.228 local terms energy: -103.663776 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -16.863 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -29.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -242.964721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.964721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.964721 (E_RNA) where: Base-Base interactions energy: -153.609 where: short stacking energy: -82.880 Base-Backbone interact. energy: -0.087 local terms energy: -89.268764 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -18.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -209.444980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.444980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.444980 (E_RNA) where: Base-Base interactions energy: -119.039 where: short stacking energy: -70.430 Base-Backbone interact. energy: -0.260 local terms energy: -90.145756 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -16.425 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: 7, replica: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -188.986330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.986330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.986330 (E_RNA) where: Base-Base interactions energy: -117.873 where: short stacking energy: -69.751 Base-Backbone interact. energy: 4.280 local terms energy: -75.392510 where: bonds (distance) C4'-P energy: -9.192 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -10.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -122.160216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.160216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.160216 (E_RNA) where: Base-Base interactions energy: -49.513 where: short stacking energy: -45.783 Base-Backbone interact. energy: -0.046 local terms energy: -72.601859 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -6.652 tors. eta vs tors. theta energy: -8.777 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: 9, replica: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -117.629443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.629443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.629443 (E_RNA) where: Base-Base interactions energy: -44.546 where: short stacking energy: -44.546 Base-Backbone interact. energy: -0.236 local terms energy: -72.848226 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -14.513 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -8.372 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: 10, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -107.955468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.955468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.955468 (E_RNA) where: Base-Base interactions energy: -28.860 where: short stacking energy: -28.860 Base-Backbone interact. energy: -0.025 local terms energy: -79.069905 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -7.501 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: 1, replica: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -335.113463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.113463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.113463 (E_RNA) where: Base-Base interactions energy: -228.055 where: short stacking energy: -115.203 Base-Backbone interact. energy: -0.404 local terms energy: -106.654093 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -12.987 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: 2, replica: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -315.577204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.577204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.577204 (E_RNA) where: Base-Base interactions energy: -213.493 where: short stacking energy: -98.857 Base-Backbone interact. energy: -0.848 local terms energy: -101.236259 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -24.856 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: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -302.867698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.867698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.867698 (E_RNA) where: Base-Base interactions energy: -205.222 where: short stacking energy: -103.720 Base-Backbone interact. energy: -0.478 local terms energy: -97.167724 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -24.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -313.382129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.382129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.382129 (E_RNA) where: Base-Base interactions energy: -203.289 where: short stacking energy: -97.112 Base-Backbone interact. energy: -1.009 local terms energy: -109.083507 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -29.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -245.539477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.539477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.539477 (E_RNA) where: Base-Base interactions energy: -151.661 where: short stacking energy: -89.711 Base-Backbone interact. energy: -0.047 local terms energy: -93.831197 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -18.934 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -21.952 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: 6, replica: 2 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -205.097215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.097215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.097215 (E_RNA) where: Base-Base interactions energy: -125.526 where: short stacking energy: -77.675 Base-Backbone interact. energy: -0.164 local terms energy: -79.406755 where: bonds (distance) C4'-P energy: -12.998 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -14.905 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: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -189.233571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.233571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.233571 (E_RNA) where: Base-Base interactions energy: -115.479 where: short stacking energy: -67.984 Base-Backbone interact. energy: -0.117 local terms energy: -73.637394 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -10.697 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: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -127.014846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.014846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.014846 (E_RNA) where: Base-Base interactions energy: -55.749 where: short stacking energy: -55.749 Base-Backbone interact. energy: -0.171 local terms energy: -71.094862 where: bonds (distance) C4'-P energy: -9.871 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -14.459 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -10.405 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: 7 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -117.589631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.589631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.589631 (E_RNA) where: Base-Base interactions energy: -59.691 where: short stacking energy: -44.242 Base-Backbone interact. energy: -1.136 local terms energy: -56.763129 where: bonds (distance) C4'-P energy: -13.441 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -6.279 tors. eta vs tors. theta energy: -3.802 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: 10, replica: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -112.896532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.896532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.896532 (E_RNA) where: Base-Base interactions energy: -46.771 where: short stacking energy: -47.133 Base-Backbone interact. energy: -1.056 local terms energy: -65.069991 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -4.634 tors. eta vs tors. theta energy: -5.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -345.339386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.339386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.339386 (E_RNA) where: Base-Base interactions energy: -233.444 where: short stacking energy: -111.003 Base-Backbone interact. energy: 0.792 local terms energy: -112.687078 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -31.563 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: 2, replica: 9 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -293.588529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.588529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.588529 (E_RNA) where: Base-Base interactions energy: -193.442 where: short stacking energy: -101.078 Base-Backbone interact. energy: -0.557 local terms energy: -99.589911 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -28.146 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: 3, replica: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -297.758666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.758666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.758666 (E_RNA) where: Base-Base interactions energy: -193.927 where: short stacking energy: -96.270 Base-Backbone interact. energy: -0.004 local terms energy: -103.828263 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -27.251 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: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -320.712858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.712858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.712858 (E_RNA) where: Base-Base interactions energy: -206.956 where: short stacking energy: -97.590 Base-Backbone interact. energy: -0.024 local terms energy: -113.733016 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -32.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -240.387432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.387432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.387432 (E_RNA) where: Base-Base interactions energy: -150.613 where: short stacking energy: -75.942 Base-Backbone interact. energy: -0.851 local terms energy: -88.923111 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -17.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -198.697304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.697304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.697304 (E_RNA) where: Base-Base interactions energy: -120.824 where: short stacking energy: -74.816 Base-Backbone interact. energy: 0.485 local terms energy: -78.358962 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -11.693 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: 7, replica: 2 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -200.124252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.124252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.124252 (E_RNA) where: Base-Base interactions energy: -114.571 where: short stacking energy: -68.570 Base-Backbone interact. energy: -0.110 local terms energy: -85.443993 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -15.362 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: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -121.787377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.787377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.787377 (E_RNA) where: Base-Base interactions energy: -49.161 where: short stacking energy: -37.061 Base-Backbone interact. energy: -0.121 local terms energy: -72.504797 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -15.510 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -7.290 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: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -109.215062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.215062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.215062 (E_RNA) where: Base-Base interactions energy: -40.262 where: short stacking energy: -39.093 Base-Backbone interact. energy: -0.240 local terms energy: -68.713160 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -5.733 tors. eta vs tors. theta energy: -2.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -112.577260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.577260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.577260 (E_RNA) where: Base-Base interactions energy: -48.368 where: short stacking energy: -48.368 Base-Backbone interact. energy: -0.169 local terms energy: -64.040510 where: bonds (distance) C4'-P energy: -13.359 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -15.546 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -4.851 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: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -349.519960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.519960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.519960 (E_RNA) where: Base-Base interactions energy: -232.951 where: short stacking energy: -105.552 Base-Backbone interact. energy: -0.889 local terms energy: -115.679098 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -32.832 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: 9 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -295.994515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.994515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.994515 (E_RNA) where: Base-Base interactions energy: -192.886 where: short stacking energy: -101.087 Base-Backbone interact. energy: -0.225 local terms energy: -102.883394 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -25.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -331.945539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.945539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.945539 (E_RNA) where: Base-Base interactions energy: -218.458 where: short stacking energy: -113.487 Base-Backbone interact. energy: -0.587 local terms energy: -112.899672 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -32.740 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: 4, replica: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -304.976271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.976271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.976271 (E_RNA) where: Base-Base interactions energy: -188.560 where: short stacking energy: -97.666 Base-Backbone interact. energy: -0.659 local terms energy: -115.757394 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -27.434 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: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -229.966541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.966541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.966541 (E_RNA) where: Base-Base interactions energy: -150.594 where: short stacking energy: -78.109 Base-Backbone interact. energy: -0.104 local terms energy: -79.268719 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -8.356 tors. eta vs tors. theta energy: -15.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -213.504004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.504004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.504004 (E_RNA) where: Base-Base interactions energy: -132.383 where: short stacking energy: -81.254 Base-Backbone interact. energy: -0.008 local terms energy: -81.113372 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -14.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -205.683795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.683795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.683795 (E_RNA) where: Base-Base interactions energy: -121.601 where: short stacking energy: -73.424 Base-Backbone interact. energy: -0.391 local terms energy: -83.691617 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -12.883 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -19.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -127.322378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.322378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.322378 (E_RNA) where: Base-Base interactions energy: -48.309 where: short stacking energy: -48.309 Base-Backbone interact. energy: -0.182 local terms energy: -78.831465 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -8.981 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: 9, replica: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -105.715365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.715365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.715365 (E_RNA) where: Base-Base interactions energy: -42.724 where: short stacking energy: -34.936 Base-Backbone interact. energy: -0.568 local terms energy: -62.423834 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -15.425 flat angles P-C4'-P energy: -6.029 tors. eta vs tors. theta energy: -0.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -101.030211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.030211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.030211 (E_RNA) where: Base-Base interactions energy: -44.640 where: short stacking energy: -44.211 Base-Backbone interact. energy: -0.596 local terms energy: -55.794835 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -14.006 flat angles C4'-P-C4' energy: -16.259 flat angles P-C4'-P energy: -9.113 tors. eta vs tors. theta energy: 0.316 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: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -345.982035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.982035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.982035 (E_RNA) where: Base-Base interactions energy: -234.652 where: short stacking energy: -112.716 Base-Backbone interact. energy: -1.717 local terms energy: -109.612897 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -31.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -332.074231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.074231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.074231 (E_RNA) where: Base-Base interactions energy: -221.319 where: short stacking energy: -108.260 Base-Backbone interact. energy: -0.305 local terms energy: -110.450610 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -30.740 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: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -291.347521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.347521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.347521 (E_RNA) where: Base-Base interactions energy: -187.112 where: short stacking energy: -94.568 Base-Backbone interact. energy: -0.052 local terms energy: -104.183958 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -28.206 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: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -271.797572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.797572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.797572 (E_RNA) where: Base-Base interactions energy: -181.547 where: short stacking energy: -87.473 Base-Backbone interact. energy: -0.866 local terms energy: -89.384818 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -16.794 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -24.015 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: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -248.883455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.883455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.883455 (E_RNA) where: Base-Base interactions energy: -161.352 where: short stacking energy: -85.277 Base-Backbone interact. energy: -0.100 local terms energy: -87.431169 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -14.297 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -19.122 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: 6, replica: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -206.795939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.795939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.795939 (E_RNA) where: Base-Base interactions energy: -123.479 where: short stacking energy: -74.826 Base-Backbone interact. energy: -0.311 local terms energy: -83.006590 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -11.080 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: 7, replica: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -192.644300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.644300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.644300 (E_RNA) where: Base-Base interactions energy: -110.125 where: short stacking energy: -63.553 Base-Backbone interact. energy: -0.103 local terms energy: -82.416975 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -11.210 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: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -129.065226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.065226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.065226 (E_RNA) where: Base-Base interactions energy: -49.271 where: short stacking energy: -49.271 Base-Backbone interact. energy: -0.081 local terms energy: -79.713230 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -11.560 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: 9, replica: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -100.616842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.616842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.616842 (E_RNA) where: Base-Base interactions energy: -40.271 where: short stacking energy: -37.670 Base-Backbone interact. energy: 1.758 local terms energy: -62.103957 where: bonds (distance) C4'-P energy: -12.451 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -16.395 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -2.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -105.459158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.459158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.459158 (E_RNA) where: Base-Base interactions energy: -40.779 where: short stacking energy: -40.779 Base-Backbone interact. energy: -0.241 local terms energy: -64.439140 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: 0.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -339.816864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.816864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.816864 (E_RNA) where: Base-Base interactions energy: -225.859 where: short stacking energy: -112.378 Base-Backbone interact. energy: -0.580 local terms energy: -113.377310 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -33.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -348.360580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.360580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.360580 (E_RNA) where: Base-Base interactions energy: -230.099 where: short stacking energy: -108.713 Base-Backbone interact. energy: -1.800 local terms energy: -116.461214 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -34.122 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: 3, replica: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -310.151693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.151693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.151693 (E_RNA) where: Base-Base interactions energy: -197.145 where: short stacking energy: -106.904 Base-Backbone interact. energy: -0.588 local terms energy: -112.419356 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -29.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -296.767851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.767851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.767851 (E_RNA) where: Base-Base interactions energy: -198.021 where: short stacking energy: -105.188 Base-Backbone interact. energy: -0.125 local terms energy: -98.621081 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -27.020 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: 6 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -257.195208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.195208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.195208 (E_RNA) where: Base-Base interactions energy: -164.482 where: short stacking energy: -91.678 Base-Backbone interact. energy: -0.021 local terms energy: -92.692223 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -18.053 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: 2 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -203.733760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.733760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.733760 (E_RNA) where: Base-Base interactions energy: -121.225 where: short stacking energy: -66.281 Base-Backbone interact. energy: -0.570 local terms energy: -81.939403 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -13.886 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -12.634 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: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -119.657677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.657677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.657677 (E_RNA) where: Base-Base interactions energy: -51.531 where: short stacking energy: -51.531 Base-Backbone interact. energy: -0.638 local terms energy: -67.489544 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -11.059 flat angles C4'-P-C4' energy: -14.651 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -11.410 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: 5 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -191.356013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.356013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.356013 (E_RNA) where: Base-Base interactions energy: -108.859 where: short stacking energy: -62.969 Base-Backbone interact. energy: -0.102 local terms energy: -82.394695 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -12.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -114.818694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.818694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.818694 (E_RNA) where: Base-Base interactions energy: -42.164 where: short stacking energy: -42.164 Base-Backbone interact. energy: 1.153 local terms energy: -73.806881 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -15.028 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -0.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -104.473507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.473507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.473507 (E_RNA) where: Base-Base interactions energy: -44.341 where: short stacking energy: -42.611 Base-Backbone interact. energy: -0.345 local terms energy: -59.787699 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -17.587 flat angles C4'-P-C4' energy: -8.670 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -6.957 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: 1, replica: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -343.256120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.256120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.256120 (E_RNA) where: Base-Base interactions energy: -230.725 where: short stacking energy: -113.351 Base-Backbone interact. energy: -0.861 local terms energy: -111.670368 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -33.069 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: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -336.602813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.602813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.602813 (E_RNA) where: Base-Base interactions energy: -223.900 where: short stacking energy: -102.529 Base-Backbone interact. energy: -0.002 local terms energy: -112.700342 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -31.162 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: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -304.348476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.348476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.348476 (E_RNA) where: Base-Base interactions energy: -200.644 where: short stacking energy: -92.772 Base-Backbone interact. energy: -1.655 local terms energy: -102.049408 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -24.583 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: 3 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -299.076022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.076022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.076022 (E_RNA) where: Base-Base interactions energy: -189.739 where: short stacking energy: -96.403 Base-Backbone interact. energy: -0.334 local terms energy: -109.002207 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -27.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -257.131236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.131236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.131236 (E_RNA) where: Base-Base interactions energy: -156.524 where: short stacking energy: -83.973 Base-Backbone interact. energy: 1.149 local terms energy: -101.756250 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -22.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -196.966329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.966329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.966329 (E_RNA) where: Base-Base interactions energy: -111.238 where: short stacking energy: -71.735 Base-Backbone interact. energy: -0.327 local terms energy: -85.401900 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -15.849 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: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -143.223789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.223789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.223789 (E_RNA) where: Base-Base interactions energy: -68.196 where: short stacking energy: -67.016 Base-Backbone interact. energy: -0.128 local terms energy: -74.899745 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -7.681 tors. eta vs tors. theta energy: -13.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -131.861249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.861249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.861249 (E_RNA) where: Base-Base interactions energy: -59.856 where: short stacking energy: -56.469 Base-Backbone interact. energy: 0.855 local terms energy: -72.859339 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -11.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -172.667588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.667588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.667588 (E_RNA) where: Base-Base interactions energy: -98.099 where: short stacking energy: -62.191 Base-Backbone interact. energy: -0.200 local terms energy: -74.368514 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -6.217 tors. eta vs tors. theta energy: -13.413 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: 10, replica: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -122.384978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.384978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.384978 (E_RNA) where: Base-Base interactions energy: -41.813 where: short stacking energy: -40.807 Base-Backbone interact. energy: -1.257 local terms energy: -79.314890 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -14.828 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -8.599 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: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -345.834809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.834809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.834809 (E_RNA) where: Base-Base interactions energy: -233.539 where: short stacking energy: -102.982 Base-Backbone interact. energy: -0.004 local terms energy: -112.291528 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -33.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -335.067390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.067390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.067390 (E_RNA) where: Base-Base interactions energy: -224.033 where: short stacking energy: -104.903 Base-Backbone interact. energy: -0.042 local terms energy: -110.991922 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -30.856 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: 348 Temperature: 1.000000 Total energy: -298.456063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.456063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.456063 (E_RNA) where: Base-Base interactions energy: -193.353 where: short stacking energy: -99.186 Base-Backbone interact. energy: -1.250 local terms energy: -103.853175 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -32.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -288.667382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.667382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.667382 (E_RNA) where: Base-Base interactions energy: -185.127 where: short stacking energy: -98.733 Base-Backbone interact. energy: -1.090 local terms energy: -102.450190 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -26.026 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: 5, replica: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -246.470463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.470463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.470463 (E_RNA) where: Base-Base interactions energy: -156.485 where: short stacking energy: -73.452 Base-Backbone interact. energy: -0.509 local terms energy: -89.476961 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -20.717 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: 348 Temperature: 1.150000 Total energy: -202.961190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.961190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.961190 (E_RNA) where: Base-Base interactions energy: -122.438 where: short stacking energy: -75.973 Base-Backbone interact. energy: -0.119 local terms energy: -80.404848 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -12.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -148.136916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.136916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.136916 (E_RNA) where: Base-Base interactions energy: -76.607 where: short stacking energy: -60.006 Base-Backbone interact. energy: -0.077 local terms energy: -71.453598 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -7.332 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: 8, replica: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -114.906031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.906031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.906031 (E_RNA) where: Base-Base interactions energy: -45.104 where: short stacking energy: -45.223 Base-Backbone interact. energy: -0.252 local terms energy: -69.550278 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -12.854 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -4.414 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: 5 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -179.509641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.509641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.509641 (E_RNA) where: Base-Base interactions energy: -108.206 where: short stacking energy: -58.043 Base-Backbone interact. energy: -0.364 local terms energy: -70.939709 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -14.865 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -8.707 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: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -115.253313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.253313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.253313 (E_RNA) where: Base-Base interactions energy: -52.063 where: short stacking energy: -41.505 Base-Backbone interact. energy: -0.153 local terms energy: -63.037327 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -6.737 tors. eta vs tors. theta energy: -5.977 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: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -342.295025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.295025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.295025 (E_RNA) where: Base-Base interactions energy: -232.733 where: short stacking energy: -101.978 Base-Backbone interact. energy: -0.568 local terms energy: -108.993471 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -30.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -329.151594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.151594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.151594 (E_RNA) where: Base-Base interactions energy: -217.450 where: short stacking energy: -113.914 Base-Backbone interact. energy: -0.001 local terms energy: -111.700888 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -32.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -312.842864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.842864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.842864 (E_RNA) where: Base-Base interactions energy: -198.448 where: short stacking energy: -89.181 Base-Backbone interact. energy: -0.445 local terms energy: -113.949927 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -28.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -269.955891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.955891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.955891 (E_RNA) where: Base-Base interactions energy: -173.146 where: short stacking energy: -91.312 Base-Backbone interact. energy: 1.660 local terms energy: -98.469266 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -19.230 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -22.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -262.618839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.618839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.618839 (E_RNA) where: Base-Base interactions energy: -167.595 where: short stacking energy: -97.451 Base-Backbone interact. energy: 1.076 local terms energy: -96.099101 where: bonds (distance) C4'-P energy: -12.350 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -30.604 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: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -196.598201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.598201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.598201 (E_RNA) where: Base-Base interactions energy: -121.081 where: short stacking energy: -71.179 Base-Backbone interact. energy: -0.178 local terms energy: -75.339172 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -11.538 flat angles P-C4'-P energy: -7.863 tors. eta vs tors. theta energy: -15.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -148.817979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.817979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.817979 (E_RNA) where: Base-Base interactions energy: -74.536 where: short stacking energy: -61.020 Base-Backbone interact. energy: -0.027 local terms energy: -74.255231 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -3.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -185.235715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.235715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.235715 (E_RNA) where: Base-Base interactions energy: -107.065 where: short stacking energy: -65.829 Base-Backbone interact. energy: 1.317 local terms energy: -79.487309 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: -13.511 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: 9, replica: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -109.185796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.185796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.185796 (E_RNA) where: Base-Base interactions energy: -41.626 where: short stacking energy: -36.669 Base-Backbone interact. energy: -0.196 local terms energy: -67.363848 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -16.883 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -4.887 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: 10, replica: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -114.485566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.485566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.485566 (E_RNA) where: Base-Base interactions energy: -46.975 where: short stacking energy: -41.789 Base-Backbone interact. energy: -0.177 local terms energy: -67.333420 where: bonds (distance) C4'-P energy: -13.582 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -8.793 tors. eta vs tors. theta energy: -4.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -349.121681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.121681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.121681 (E_RNA) where: Base-Base interactions energy: -236.278 where: short stacking energy: -108.561 Base-Backbone interact. energy: -1.618 local terms energy: -111.226182 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -32.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -342.573791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.573791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.573791 (E_RNA) where: Base-Base interactions energy: -227.789 where: short stacking energy: -97.031 Base-Backbone interact. energy: -0.579 local terms energy: -114.205698 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -32.524 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: 3, replica: 3 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -298.712864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.712864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.712864 (E_RNA) where: Base-Base interactions energy: -193.636 where: short stacking energy: -94.369 Base-Backbone interact. energy: -0.957 local terms energy: -104.119648 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -26.452 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: 6 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -249.321493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.321493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.321493 (E_RNA) where: Base-Base interactions energy: -157.764 where: short stacking energy: -85.388 Base-Backbone interact. energy: -0.017 local terms energy: -91.540180 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: -23.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -281.662999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.662999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.662999 (E_RNA) where: Base-Base interactions energy: -184.549 where: short stacking energy: -87.958 Base-Backbone interact. energy: -0.038 local terms energy: -97.075563 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -24.117 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: 6, replica: 2 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -204.723020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.723020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.723020 (E_RNA) where: Base-Base interactions energy: -119.216 where: short stacking energy: -68.249 Base-Backbone interact. energy: 0.337 local terms energy: -85.843075 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -8.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -169.752092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.752092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.752092 (E_RNA) where: Base-Base interactions energy: -90.109 where: short stacking energy: -64.066 Base-Backbone interact. energy: 2.606 local terms energy: -82.249612 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -14.419 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -11.030 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: 350 Temperature: 1.250000 Total energy: -106.247332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.247332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.247332 (E_RNA) where: Base-Base interactions energy: -41.154 where: short stacking energy: -40.984 Base-Backbone interact. energy: -0.063 local terms energy: -65.031286 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -9.116 flat angles P-C4'-P energy: -8.999 tors. eta vs tors. theta energy: -7.157 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: 9, replica: 7 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -116.493731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.493731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.493731 (E_RNA) where: Base-Base interactions energy: -47.959 where: short stacking energy: -47.959 Base-Backbone interact. energy: 1.946 local terms energy: -70.480894 where: bonds (distance) C4'-P energy: -12.366 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -15.233 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -8.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -105.131689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.131689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.131689 (E_RNA) where: Base-Base interactions energy: -27.470 where: short stacking energy: -26.095 Base-Backbone interact. energy: -0.167 local terms energy: -77.494616 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -19.641 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -5.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -343.980093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.980093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.980093 (E_RNA) where: Base-Base interactions energy: -235.978 where: short stacking energy: -102.948 Base-Backbone interact. energy: -0.448 local terms energy: -107.553419 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -26.711 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: 10 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -350.151334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.151334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.151334 (E_RNA) where: Base-Base interactions energy: -239.170 where: short stacking energy: -107.677 Base-Backbone interact. energy: -0.280 local terms energy: -110.700889 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -32.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -320.083279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.083279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.083279 (E_RNA) where: Base-Base interactions energy: -209.877 where: short stacking energy: -99.900 Base-Backbone interact. energy: -1.085 local terms energy: -109.121162 where: bonds (distance) C4'-P energy: -17.272 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -21.289 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -32.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -281.649089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.649089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.649089 (E_RNA) where: Base-Base interactions energy: -182.423 where: short stacking energy: -105.999 Base-Backbone interact. energy: -0.541 local terms energy: -98.685229 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -26.285 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: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -235.913267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.913267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.913267 (E_RNA) where: Base-Base interactions energy: -151.979 where: short stacking energy: -78.732 Base-Backbone interact. energy: 0.325 local terms energy: -84.259246 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -19.078 flat angles P-C4'-P energy: -7.257 tors. eta vs tors. theta energy: -18.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -218.995521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.995521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.995521 (E_RNA) where: Base-Base interactions energy: -132.093 where: short stacking energy: -81.783 Base-Backbone interact. energy: -0.269 local terms energy: -86.633566 where: bonds (distance) C4'-P energy: -12.015 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -21.111 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: 7, replica: 5 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -126.730272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.730272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.730272 (E_RNA) where: Base-Base interactions energy: -53.756 where: short stacking energy: -53.756 Base-Backbone interact. energy: -0.180 local terms energy: -72.794993 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -13.219 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -7.262 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: 7 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -116.898748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.898748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.898748 (E_RNA) where: Base-Base interactions energy: -50.047 where: short stacking energy: -45.211 Base-Backbone interact. energy: -0.158 local terms energy: -66.693494 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -11.809 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -5.231 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: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -147.329686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.329686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.329686 (E_RNA) where: Base-Base interactions energy: -73.476 where: short stacking energy: -34.970 Base-Backbone interact. energy: -0.714 local terms energy: -73.139496 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -12.337 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -8.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -107.530612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.530612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.530612 (E_RNA) where: Base-Base interactions energy: -39.290 where: short stacking energy: -36.581 Base-Backbone interact. energy: -0.021 local terms energy: -68.220043 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -20.540 flat angles P-C4'-P energy: -4.571 tors. eta vs tors. theta energy: -6.198 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: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -347.530085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.530085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.530085 (E_RNA) where: Base-Base interactions energy: -235.555 where: short stacking energy: -104.881 Base-Backbone interact. energy: -0.042 local terms energy: -111.933745 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -33.093 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: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -343.646401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.646401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.646401 (E_RNA) where: Base-Base interactions energy: -234.856 where: short stacking energy: -104.142 Base-Backbone interact. energy: -1.768 local terms energy: -107.022418 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -33.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -278.365187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.365187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.365187 (E_RNA) where: Base-Base interactions energy: -171.817 where: short stacking energy: -90.053 Base-Backbone interact. energy: -0.923 local terms energy: -105.625394 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -24.116 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: 4, replica: 3 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -299.173277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.173277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.173277 (E_RNA) where: Base-Base interactions energy: -200.261 where: short stacking energy: -94.993 Base-Backbone interact. energy: -1.095 local terms energy: -97.817634 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -27.699 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: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -250.705774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.705774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.705774 (E_RNA) where: Base-Base interactions energy: -154.303 where: short stacking energy: -77.643 Base-Backbone interact. energy: -0.541 local terms energy: -95.861247 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -21.977 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -21.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -233.942851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.942851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.942851 (E_RNA) where: Base-Base interactions energy: -138.201 where: short stacking energy: -89.542 Base-Backbone interact. energy: -0.013 local terms energy: -95.729695 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -21.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -143.643714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.643714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.643714 (E_RNA) where: Base-Base interactions energy: -60.533 where: short stacking energy: -60.733 Base-Backbone interact. energy: -0.016 local terms energy: -83.095153 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -17.807 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -17.158 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: 5 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -170.859829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.859829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.859829 (E_RNA) where: Base-Base interactions energy: -88.425 where: short stacking energy: -46.998 Base-Backbone interact. energy: -0.378 local terms energy: -82.056495 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -7.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -123.718951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.718951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.718951 (E_RNA) where: Base-Base interactions energy: -53.120 where: short stacking energy: -40.338 Base-Backbone interact. energy: -0.176 local terms energy: -70.423235 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -15.585 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -5.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -129.410755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.410755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.410755 (E_RNA) where: Base-Base interactions energy: -69.163 where: short stacking energy: -69.163 Base-Backbone interact. energy: -0.028 local terms energy: -60.219258 where: bonds (distance) C4'-P energy: -14.278 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -10.706 flat angles P-C4'-P energy: -6.405 tors. eta vs tors. theta energy: -11.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -349.921153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.921153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.921153 (E_RNA) where: Base-Base interactions energy: -235.164 where: short stacking energy: -104.472 Base-Backbone interact. energy: -0.916 local terms energy: -113.841021 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -21.477 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -33.306 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: 10 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -344.321029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.321029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.321029 (E_RNA) where: Base-Base interactions energy: -238.978 where: short stacking energy: -108.008 Base-Backbone interact. energy: -1.023 local terms energy: -104.320177 where: bonds (distance) C4'-P energy: -15.611 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -33.482 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: 3, replica: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -271.874769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.874769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.874769 (E_RNA) where: Base-Base interactions energy: -171.809 where: short stacking energy: -91.253 Base-Backbone interact. energy: -1.941 local terms energy: -98.124931 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -21.567 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: 6 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -278.850973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.850973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.850973 (E_RNA) where: Base-Base interactions energy: -167.337 where: short stacking energy: -87.732 Base-Backbone interact. energy: -1.008 local terms energy: -110.505525 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -29.037 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: 5, replica: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -307.433178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.433178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.433178 (E_RNA) where: Base-Base interactions energy: -209.819 where: short stacking energy: -103.329 Base-Backbone interact. energy: -0.015 local terms energy: -97.599377 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -14.548 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: 6, replica: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -219.119804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.119804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.119804 (E_RNA) where: Base-Base interactions energy: -130.865 where: short stacking energy: -88.082 Base-Backbone interact. energy: -0.065 local terms energy: -88.189473 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -14.191 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -21.291 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: 7 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -136.767118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.767118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.767118 (E_RNA) where: Base-Base interactions energy: -57.885 where: short stacking energy: -57.885 Base-Backbone interact. energy: -0.104 local terms energy: -78.777868 where: bonds (distance) C4'-P energy: -14.098 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -15.221 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -12.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -143.791110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.791110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.791110 (E_RNA) where: Base-Base interactions energy: -81.199 where: short stacking energy: -44.551 Base-Backbone interact. energy: -0.086 local terms energy: -62.506678 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -11.842 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -8.250 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: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -113.252710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.252710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.252710 (E_RNA) where: Base-Base interactions energy: -44.574 where: short stacking energy: -43.588 Base-Backbone interact. energy: 1.831 local terms energy: -70.509607 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -13.693 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -3.821 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: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -102.327210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.327210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.327210 (E_RNA) where: Base-Base interactions energy: -40.896 where: short stacking energy: -41.009 Base-Backbone interact. energy: 0.581 local terms energy: -62.012638 where: bonds (distance) C4'-P energy: -14.686 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -8.918 tors. eta vs tors. theta energy: 0.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -355.666435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.666435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.666435 (E_RNA) where: Base-Base interactions energy: -238.296 where: short stacking energy: -108.323 Base-Backbone interact. energy: -1.561 local terms energy: -115.809884 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -32.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -344.729553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.729553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.729553 (E_RNA) where: Base-Base interactions energy: -235.091 where: short stacking energy: -101.322 Base-Backbone interact. energy: -1.378 local terms energy: -108.260701 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -15.885 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -32.106 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: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -274.226410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.226410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.226410 (E_RNA) where: Base-Base interactions energy: -175.106 where: short stacking energy: -99.766 Base-Backbone interact. energy: -0.090 local terms energy: -99.030521 where: bonds (distance) C4'-P energy: -14.949 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -28.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -291.592229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.592229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.592229 (E_RNA) where: Base-Base interactions energy: -194.457 where: short stacking energy: -107.704 Base-Backbone interact. energy: -0.805 local terms energy: -96.330256 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -15.101 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -28.614 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: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -294.813385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.813385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.813385 (E_RNA) where: Base-Base interactions energy: -192.027 where: short stacking energy: -89.453 Base-Backbone interact. energy: -0.498 local terms energy: -102.288326 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -26.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -211.924965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.924965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.924965 (E_RNA) where: Base-Base interactions energy: -122.100 where: short stacking energy: -73.807 Base-Backbone interact. energy: -0.159 local terms energy: -89.665894 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -13.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -134.061969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.061969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.061969 (E_RNA) where: Base-Base interactions energy: -68.503 where: short stacking energy: -34.396 Base-Backbone interact. energy: -0.237 local terms energy: -65.322390 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -13.692 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -3.226 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: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -124.219360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.219360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.219360 (E_RNA) where: Base-Base interactions energy: -55.837 where: short stacking energy: -49.027 Base-Backbone interact. energy: -0.434 local terms energy: -67.948203 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -13.966 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -4.879 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: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -114.169037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.169037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.169037 (E_RNA) where: Base-Base interactions energy: -43.389 where: short stacking energy: -43.389 Base-Backbone interact. energy: -0.122 local terms energy: -70.657563 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -16.208 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -4.278 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: 1 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -117.645478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.645478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.645478 (E_RNA) where: Base-Base interactions energy: -38.186 where: short stacking energy: -35.800 Base-Backbone interact. energy: -1.630 local terms energy: -77.829487 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -4.136 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: 10 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -343.278706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.278706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.278706 (E_RNA) where: Base-Base interactions energy: -237.884 where: short stacking energy: -103.236 Base-Backbone interact. energy: -0.010 local terms energy: -105.385019 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -20.013 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -28.677 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: 4 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -338.027385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.027385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.027385 (E_RNA) where: Base-Base interactions energy: -224.471 where: short stacking energy: -105.379 Base-Backbone interact. energy: -1.299 local terms energy: -112.257517 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -30.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -280.618465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.618465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.618465 (E_RNA) where: Base-Base interactions energy: -181.661 where: short stacking energy: -91.395 Base-Backbone interact. energy: -0.046 local terms energy: -98.910963 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -22.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -304.510827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.510827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.510827 (E_RNA) where: Base-Base interactions energy: -199.121 where: short stacking energy: -93.156 Base-Backbone interact. energy: -0.180 local terms energy: -105.210310 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -31.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -280.042614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.042614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.042614 (E_RNA) where: Base-Base interactions energy: -179.578 where: short stacking energy: -87.388 Base-Backbone interact. energy: -0.082 local terms energy: -100.382857 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -21.977 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -25.330 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: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -208.683111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.683111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.683111 (E_RNA) where: Base-Base interactions energy: -121.154 where: short stacking energy: -71.459 Base-Backbone interact. energy: -1.354 local terms energy: -86.174613 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -14.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -185.942116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.942116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.942116 (E_RNA) where: Base-Base interactions energy: -111.278 where: short stacking energy: -58.065 Base-Backbone interact. energy: -0.888 local terms energy: -73.775902 where: bonds (distance) C4'-P energy: -13.242 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -8.884 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: 355 Temperature: 1.250000 Total energy: -123.293586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.293586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.293586 (E_RNA) where: Base-Base interactions energy: -68.531 where: short stacking energy: -38.327 Base-Backbone interact. energy: -1.385 local terms energy: -53.378455 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -12.375 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: 3.789 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: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -122.338038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.338038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.338038 (E_RNA) where: Base-Base interactions energy: -51.023 where: short stacking energy: -51.023 Base-Backbone interact. energy: -0.148 local terms energy: -71.167384 where: bonds (distance) C4'-P energy: -13.113 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -7.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -109.997879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.997879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.997879 (E_RNA) where: Base-Base interactions energy: -30.196 where: short stacking energy: -30.196 Base-Backbone interact. energy: -0.038 local terms energy: -79.764663 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -15.049 flat angles P-C4'-P energy: -12.692 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: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -355.796334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.796334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.796334 (E_RNA) where: Base-Base interactions energy: -244.338 where: short stacking energy: -117.258 Base-Backbone interact. energy: -2.353 local terms energy: -109.104815 where: bonds (distance) C4'-P energy: -14.129 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -14.902 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: 2, replica: 10 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -342.132503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.132503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.132503 (E_RNA) where: Base-Base interactions energy: -229.461 where: short stacking energy: -105.663 Base-Backbone interact. energy: -0.364 local terms energy: -112.307892 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -31.770 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: 3, replica: 3 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -303.684910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.684910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.684910 (E_RNA) where: Base-Base interactions energy: -197.523 where: short stacking energy: -93.817 Base-Backbone interact. energy: -0.160 local terms energy: -106.001831 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -27.897 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: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -273.525739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.525739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.525739 (E_RNA) where: Base-Base interactions energy: -166.828 where: short stacking energy: -92.666 Base-Backbone interact. energy: -0.002 local terms energy: -106.696604 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -16.940 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -32.376 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: 356 Temperature: 1.100000 Total energy: -282.141897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.141897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.141897 (E_RNA) where: Base-Base interactions energy: -173.750 where: short stacking energy: -93.684 Base-Backbone interact. energy: -0.671 local terms energy: -107.720254 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -30.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -198.638975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.638975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.638975 (E_RNA) where: Base-Base interactions energy: -109.485 where: short stacking energy: -57.463 Base-Backbone interact. energy: -0.551 local terms energy: -88.602925 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -16.966 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -14.229 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: 7, replica: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -197.988257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.988257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.988257 (E_RNA) where: Base-Base interactions energy: -113.418 where: short stacking energy: -67.002 Base-Backbone interact. energy: -0.840 local terms energy: -83.730964 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -16.746 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -14.054 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: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -124.454959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.454959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.454959 (E_RNA) where: Base-Base interactions energy: -47.432 where: short stacking energy: -47.432 Base-Backbone interact. energy: -0.979 local terms energy: -76.044677 where: bonds (distance) C4'-P energy: -12.655 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -9.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -117.749527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.749527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.749527 (E_RNA) where: Base-Base interactions energy: -50.456 where: short stacking energy: -48.276 Base-Backbone interact. energy: -0.371 local terms energy: -66.923058 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -10.668 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -6.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -109.103066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.103066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.103066 (E_RNA) where: Base-Base interactions energy: -52.499 where: short stacking energy: -43.477 Base-Backbone interact. energy: -0.032 local terms energy: -56.571839 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -12.092 flat angles C4'-P-C4' energy: -17.938 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -2.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -338.486976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.486976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.486976 (E_RNA) where: Base-Base interactions energy: -232.626 where: short stacking energy: -100.970 Base-Backbone interact. energy: -0.025 local terms energy: -105.836551 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -32.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -326.657683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.657683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.657683 (E_RNA) where: Base-Base interactions energy: -218.214 where: short stacking energy: -104.837 Base-Backbone interact. energy: -0.302 local terms energy: -108.142045 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -32.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -346.414435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.414435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.414435 (E_RNA) where: Base-Base interactions energy: -233.482 where: short stacking energy: -105.914 Base-Backbone interact. energy: -0.218 local terms energy: -112.714685 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -31.983 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: 4, replica: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -265.631112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.631112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.631112 (E_RNA) where: Base-Base interactions energy: -161.569 where: short stacking energy: -94.790 Base-Backbone interact. energy: -0.126 local terms energy: -103.936399 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -24.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -290.591337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.591337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.591337 (E_RNA) where: Base-Base interactions energy: -181.425 where: short stacking energy: -99.880 Base-Backbone interact. energy: -1.862 local terms energy: -107.304324 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -19.081 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -28.539 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: 2 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -211.472011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.472011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.472011 (E_RNA) where: Base-Base interactions energy: -125.551 where: short stacking energy: -75.223 Base-Backbone interact. energy: 0.739 local terms energy: -86.660258 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -18.083 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -19.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -221.437786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.437786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.437786 (E_RNA) where: Base-Base interactions energy: -131.978 where: short stacking energy: -80.530 Base-Backbone interact. energy: -0.608 local terms energy: -88.851930 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -19.284 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: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -121.825215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.825215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.825215 (E_RNA) where: Base-Base interactions energy: -51.162 where: short stacking energy: -44.361 Base-Backbone interact. energy: 1.381 local terms energy: -72.044237 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: -6.000 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: 9, replica: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -111.502636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.502636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.502636 (E_RNA) where: Base-Base interactions energy: -42.753 where: short stacking energy: -31.099 Base-Backbone interact. energy: -0.337 local terms energy: -68.412641 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -8.164 tors. eta vs tors. theta energy: -3.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -104.910797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.910797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.910797 (E_RNA) where: Base-Base interactions energy: -35.692 where: short stacking energy: -32.695 Base-Backbone interact. energy: -0.159 local terms energy: -69.059565 where: bonds (distance) C4'-P energy: -11.445 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -12.480 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: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -327.174953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.174953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.174953 (E_RNA) where: Base-Base interactions energy: -221.646 where: short stacking energy: -106.813 Base-Backbone interact. energy: -0.317 local terms energy: -105.211723 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -32.814 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: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -341.310249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.310249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.310249 (E_RNA) where: Base-Base interactions energy: -222.879 where: short stacking energy: -112.341 Base-Backbone interact. energy: -0.053 local terms energy: -118.378247 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -33.409 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: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -342.995897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.995897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.995897 (E_RNA) where: Base-Base interactions energy: -228.016 where: short stacking energy: -101.234 Base-Backbone interact. energy: -0.771 local terms energy: -114.209242 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -31.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -275.023373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.023373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.023373 (E_RNA) where: Base-Base interactions energy: -177.131 where: short stacking energy: -99.192 Base-Backbone interact. energy: -0.170 local terms energy: -97.722886 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -27.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -280.396015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.396015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.396015 (E_RNA) where: Base-Base interactions energy: -184.716 where: short stacking energy: -93.645 Base-Backbone interact. energy: -0.451 local terms energy: -95.229101 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -24.330 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: 2 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -205.184644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.184644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.184644 (E_RNA) where: Base-Base interactions energy: -119.700 where: short stacking energy: -65.383 Base-Backbone interact. energy: 0.816 local terms energy: -86.300284 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -13.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -212.471540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.471540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.471540 (E_RNA) where: Base-Base interactions energy: -123.766 where: short stacking energy: -71.324 Base-Backbone interact. energy: -0.524 local terms energy: -88.181614 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -11.931 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -18.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -117.981754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.981754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.981754 (E_RNA) where: Base-Base interactions energy: -51.223 where: short stacking energy: -51.223 Base-Backbone interact. energy: -0.218 local terms energy: -66.540576 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -17.448 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -3.441 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: 9, replica: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -110.293424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.293424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.293424 (E_RNA) where: Base-Base interactions energy: -48.112 where: short stacking energy: -46.935 Base-Backbone interact. energy: -0.185 local terms energy: -61.996487 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -12.756 flat angles P-C4'-P energy: -4.926 tors. eta vs tors. theta energy: -7.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -110.063738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.063738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.063738 (E_RNA) where: Base-Base interactions energy: -40.230 where: short stacking energy: -39.538 Base-Backbone interact. energy: -0.163 local terms energy: -69.670115 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -10.607 tors. eta vs tors. theta energy: -5.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -327.904799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.904799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.904799 (E_RNA) where: Base-Base interactions energy: -219.649 where: short stacking energy: -107.158 Base-Backbone interact. energy: -0.025 local terms energy: -108.231226 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -29.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -337.792623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.792623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.792623 (E_RNA) where: Base-Base interactions energy: -232.595 where: short stacking energy: -106.342 Base-Backbone interact. energy: -0.903 local terms energy: -104.294764 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -31.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -326.287308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.287308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.287308 (E_RNA) where: Base-Base interactions energy: -213.689 where: short stacking energy: -101.061 Base-Backbone interact. energy: -0.600 local terms energy: -111.998714 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -33.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -266.600972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.600972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.600972 (E_RNA) where: Base-Base interactions energy: -165.626 where: short stacking energy: -90.560 Base-Backbone interact. energy: -0.107 local terms energy: -100.868263 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -21.400 flat angles P-C4'-P energy: -11.278 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: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -256.420162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.420162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.420162 (E_RNA) where: Base-Base interactions energy: -162.146 where: short stacking energy: -80.767 Base-Backbone interact. energy: 0.142 local terms energy: -94.416571 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -19.239 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: 6, replica: 2 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -214.991311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.991311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.991311 (E_RNA) where: Base-Base interactions energy: -122.053 where: short stacking energy: -71.486 Base-Backbone interact. energy: -0.328 local terms energy: -92.610853 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -19.676 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: 7, replica: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -194.274598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.274598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.274598 (E_RNA) where: Base-Base interactions energy: -114.198 where: short stacking energy: -57.896 Base-Backbone interact. energy: -0.630 local terms energy: -79.446453 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -10.908 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: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -122.012310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.012310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.012310 (E_RNA) where: Base-Base interactions energy: -46.892 where: short stacking energy: -46.892 Base-Backbone interact. energy: -0.221 local terms energy: -74.898819 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -20.206 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -5.546 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: 9, replica: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -114.784884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.784884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.784884 (E_RNA) where: Base-Base interactions energy: -51.389 where: short stacking energy: -49.189 Base-Backbone interact. energy: -0.156 local terms energy: -63.239354 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -17.193 flat angles P-C4'-P energy: -6.999 tors. eta vs tors. theta energy: -7.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -107.836703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.836703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.836703 (E_RNA) where: Base-Base interactions energy: -44.727 where: short stacking energy: -43.432 Base-Backbone interact. energy: -0.296 local terms energy: -62.813584 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -14.900 flat angles C4'-P-C4' energy: -7.357 flat angles P-C4'-P energy: -4.458 tors. eta vs tors. theta energy: -11.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -356.832687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.832687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.832687 (E_RNA) where: Base-Base interactions energy: -240.339 where: short stacking energy: -105.240 Base-Backbone interact. energy: -1.284 local terms energy: -115.209332 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -32.197 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: 2, replica: 3 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -323.296437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.296437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.296437 (E_RNA) where: Base-Base interactions energy: -213.827 where: short stacking energy: -101.586 Base-Backbone interact. energy: -0.276 local terms energy: -109.193332 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -28.410 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: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -322.684582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.684582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.684582 (E_RNA) where: Base-Base interactions energy: -229.036 where: short stacking energy: -96.193 Base-Backbone interact. energy: -0.452 local terms energy: -93.196975 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -14.099 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -32.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -265.697825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.697825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.697825 (E_RNA) where: Base-Base interactions energy: -160.409 where: short stacking energy: -90.157 Base-Backbone interact. energy: -0.525 local terms energy: -104.764085 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -22.088 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -25.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -225.302932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.302932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.302932 (E_RNA) where: Base-Base interactions energy: -129.358 where: short stacking energy: -82.020 Base-Backbone interact. energy: -0.004 local terms energy: -95.941030 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -17.464 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -28.748 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: 6, replica: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -242.106839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.106839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.106839 (E_RNA) where: Base-Base interactions energy: -155.122 where: short stacking energy: -89.550 Base-Backbone interact. energy: -0.004 local terms energy: -86.980782 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -6.641 tors. eta vs tors. theta energy: -23.722 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: 7, replica: 5 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -226.692553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.692553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.692553 (E_RNA) where: Base-Base interactions energy: -140.719 where: short stacking energy: -74.405 Base-Backbone interact. energy: 0.294 local terms energy: -86.267550 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -15.571 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: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -150.454313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.454313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.454313 (E_RNA) where: Base-Base interactions energy: -69.223 where: short stacking energy: -59.269 Base-Backbone interact. energy: -0.041 local terms energy: -81.190794 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -8.693 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: 360 Temperature: 1.300000 Total energy: -109.118421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.118421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.118421 (E_RNA) where: Base-Base interactions energy: -41.321 where: short stacking energy: -41.321 Base-Backbone interact. energy: -0.027 local terms energy: -67.770236 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -16.765 flat angles P-C4'-P energy: -8.243 tors. eta vs tors. theta energy: -4.500 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: 10, replica: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -118.114458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.114458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.114458 (E_RNA) where: Base-Base interactions energy: -58.585 where: short stacking energy: -46.092 Base-Backbone interact. energy: -0.195 local terms energy: -59.334566 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -7.912 flat angles P-C4'-P energy: -8.898 tors. eta vs tors. theta energy: -0.428 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: 1, replica: 10 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -352.109095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.109095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.109095 (E_RNA) where: Base-Base interactions energy: -242.979 where: short stacking energy: -113.973 Base-Backbone interact. energy: 0.609 local terms energy: -109.739688 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -30.950 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: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -311.070402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.070402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.070402 (E_RNA) where: Base-Base interactions energy: -212.731 where: short stacking energy: -94.322 Base-Backbone interact. energy: -0.656 local terms energy: -97.683700 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -25.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -299.070518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.070518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.070518 (E_RNA) where: Base-Base interactions energy: -193.752 where: short stacking energy: -85.707 Base-Backbone interact. energy: -0.118 local terms energy: -105.200862 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -22.616 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: 9 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -263.575315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.575315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.575315 (E_RNA) where: Base-Base interactions energy: -164.934 where: short stacking energy: -87.415 Base-Backbone interact. energy: -0.423 local terms energy: -98.218316 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -20.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -223.336435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.336435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.336435 (E_RNA) where: Base-Base interactions energy: -134.034 where: short stacking energy: -88.313 Base-Backbone interact. energy: -0.600 local terms energy: -88.702123 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -15.031 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -20.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -252.072081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.072081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.072081 (E_RNA) where: Base-Base interactions energy: -154.601 where: short stacking energy: -85.732 Base-Backbone interact. energy: -0.849 local terms energy: -96.621746 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -20.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -245.199908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.199908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.199908 (E_RNA) where: Base-Base interactions energy: -158.722 where: short stacking energy: -77.995 Base-Backbone interact. energy: -0.116 local terms energy: -86.361981 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -14.089 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -23.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -128.655635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.655635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.655635 (E_RNA) where: Base-Base interactions energy: -60.696 where: short stacking energy: -54.408 Base-Backbone interact. energy: -0.204 local terms energy: -67.756026 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -12.371 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -7.997 tors. eta vs tors. theta energy: -7.830 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: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -112.927108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.927108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.927108 (E_RNA) where: Base-Base interactions energy: -49.282 where: short stacking energy: -39.197 Base-Backbone interact. energy: -0.319 local terms energy: -63.325619 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -16.648 flat angles P-C4'-P energy: -11.648 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: 10, replica: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -100.183796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.183796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.183796 (E_RNA) where: Base-Base interactions energy: -31.011 where: short stacking energy: -30.024 Base-Backbone interact. energy: -0.205 local terms energy: -68.967749 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -14.205 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: 0.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -345.377599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.377599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.377599 (E_RNA) where: Base-Base interactions energy: -239.294 where: short stacking energy: -109.091 Base-Backbone interact. energy: -0.975 local terms energy: -105.108334 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -30.432 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: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -312.245953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.245953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.245953 (E_RNA) where: Base-Base interactions energy: -214.174 where: short stacking energy: -99.871 Base-Backbone interact. energy: -0.052 local terms energy: -98.019746 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -14.251 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -30.236 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: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -291.005464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.005464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.005464 (E_RNA) where: Base-Base interactions energy: -193.654 where: short stacking energy: -90.853 Base-Backbone interact. energy: -0.516 local terms energy: -96.835622 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -18.338 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -8.042 tors. eta vs tors. theta energy: -23.287 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: 4, replica: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -271.021124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.021124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.021124 (E_RNA) where: Base-Base interactions energy: -163.374 where: short stacking energy: -85.380 Base-Backbone interact. energy: -1.448 local terms energy: -106.199141 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -27.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -252.884729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.884729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.884729 (E_RNA) where: Base-Base interactions energy: -159.624 where: short stacking energy: -79.421 Base-Backbone interact. energy: -0.737 local terms energy: -92.524031 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -16.695 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -19.947 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: 362 Temperature: 1.150000 Total energy: -215.739488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.739488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.739488 (E_RNA) where: Base-Base interactions energy: -120.979 where: short stacking energy: -76.132 Base-Backbone interact. energy: -0.145 local terms energy: -94.615363 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -20.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -231.374110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.374110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.374110 (E_RNA) where: Base-Base interactions energy: -148.833 where: short stacking energy: -69.162 Base-Backbone interact. energy: 0.258 local terms energy: -82.799712 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -7.108 tors. eta vs tors. theta energy: -17.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -126.098806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.098806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.098806 (E_RNA) where: Base-Base interactions energy: -55.297 where: short stacking energy: -53.360 Base-Backbone interact. energy: -1.054 local terms energy: -69.747958 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -14.658 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -6.953 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: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -140.028288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.028288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.028288 (E_RNA) where: Base-Base interactions energy: -75.569 where: short stacking energy: -49.745 Base-Backbone interact. energy: -0.263 local terms energy: -64.195593 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -14.888 flat angles P-C4'-P energy: -9.656 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: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -111.787583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.787583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.787583 (E_RNA) where: Base-Base interactions energy: -44.854 where: short stacking energy: -37.770 Base-Backbone interact. energy: 0.147 local terms energy: -67.080650 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -16.914 flat angles P-C4'-P energy: -8.373 tors. eta vs tors. theta energy: -0.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -351.011149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.011149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.011149 (E_RNA) where: Base-Base interactions energy: -247.673 where: short stacking energy: -112.107 Base-Backbone interact. energy: -1.533 local terms energy: -101.805507 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -10.747 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -30.324 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: 4 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -288.753778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.753778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.753778 (E_RNA) where: Base-Base interactions energy: -182.098 where: short stacking energy: -94.127 Base-Backbone interact. energy: -0.485 local terms energy: -106.170454 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -24.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -319.479417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.479417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.479417 (E_RNA) where: Base-Base interactions energy: -213.559 where: short stacking energy: -96.204 Base-Backbone interact. energy: -0.389 local terms energy: -105.530998 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -28.349 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: 4, replica: 9 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -265.820754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.820754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.820754 (E_RNA) where: Base-Base interactions energy: -161.537 where: short stacking energy: -85.115 Base-Backbone interact. energy: -0.095 local terms energy: -104.188977 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -21.968 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: 5, replica: 5 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -261.588793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.588793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.588793 (E_RNA) where: Base-Base interactions energy: -166.413 where: short stacking energy: -94.284 Base-Backbone interact. energy: -1.325 local terms energy: -93.851368 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -27.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -239.861219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.861219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.861219 (E_RNA) where: Base-Base interactions energy: -147.834 where: short stacking energy: -64.972 Base-Backbone interact. energy: -0.564 local terms energy: -91.462618 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -14.910 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: 2 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -197.590643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.590643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.590643 (E_RNA) where: Base-Base interactions energy: -117.741 where: short stacking energy: -68.001 Base-Backbone interact. energy: -0.443 local terms energy: -79.405942 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -17.884 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -10.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -132.300771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.300771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.300771 (E_RNA) where: Base-Base interactions energy: -49.915 where: short stacking energy: -45.478 Base-Backbone interact. energy: -0.379 local terms energy: -82.007181 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -6.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -120.231068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.231068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.231068 (E_RNA) where: Base-Base interactions energy: -50.020 where: short stacking energy: -50.020 Base-Backbone interact. energy: -0.100 local terms energy: -70.110361 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -9.402 tors. eta vs tors. theta energy: -3.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -114.488435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.488435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.488435 (E_RNA) where: Base-Base interactions energy: -48.834 where: short stacking energy: -44.676 Base-Backbone interact. energy: -0.683 local terms energy: -64.971514 where: bonds (distance) C4'-P energy: -11.906 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -13.461 flat angles P-C4'-P energy: -8.827 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: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -349.923869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.923869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.923869 (E_RNA) where: Base-Base interactions energy: -234.892 where: short stacking energy: -111.734 Base-Backbone interact. energy: -0.037 local terms energy: -114.995485 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -33.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -287.793624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.793624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.793624 (E_RNA) where: Base-Base interactions energy: -195.382 where: short stacking energy: -90.399 Base-Backbone interact. energy: -1.093 local terms energy: -91.318632 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -7.062 tors. eta vs tors. theta energy: -21.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -316.435681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.435681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.435681 (E_RNA) where: Base-Base interactions energy: -205.676 where: short stacking energy: -98.641 Base-Backbone interact. energy: -0.400 local terms energy: -110.359812 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -29.220 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: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -265.883367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.883367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.883367 (E_RNA) where: Base-Base interactions energy: -171.977 where: short stacking energy: -105.186 Base-Backbone interact. energy: -0.028 local terms energy: -93.878419 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -28.020 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: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -279.472119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.472119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.472119 (E_RNA) where: Base-Base interactions energy: -184.654 where: short stacking energy: -78.920 Base-Backbone interact. energy: -1.362 local terms energy: -93.455653 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -21.999 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: 6, replica: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -240.214596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.214596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.214596 (E_RNA) where: Base-Base interactions energy: -148.450 where: short stacking energy: -78.279 Base-Backbone interact. energy: -0.074 local terms energy: -91.689769 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -16.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -192.051490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.051490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.051490 (E_RNA) where: Base-Base interactions energy: -100.595 where: short stacking energy: -73.071 Base-Backbone interact. energy: -0.082 local terms energy: -91.374333 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -17.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -133.367938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.367938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.367938 (E_RNA) where: Base-Base interactions energy: -48.168 where: short stacking energy: -44.579 Base-Backbone interact. energy: 1.395 local terms energy: -86.595029 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -13.505 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: 7 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -156.711155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.711155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.711155 (E_RNA) where: Base-Base interactions energy: -85.322 where: short stacking energy: -45.469 Base-Backbone interact. energy: -1.431 local terms energy: -69.958487 where: bonds (distance) C4'-P energy: -10.427 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -17.276 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -13.906 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: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -103.103860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.103860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.103860 (E_RNA) where: Base-Base interactions energy: -38.466 where: short stacking energy: -34.163 Base-Backbone interact. energy: -0.242 local terms energy: -64.395881 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -10.002 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: 1.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -347.663400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.663400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.663400 (E_RNA) where: Base-Base interactions energy: -229.040 where: short stacking energy: -108.765 Base-Backbone interact. energy: -0.592 local terms energy: -118.031468 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -34.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -327.776499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.776499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.776499 (E_RNA) where: Base-Base interactions energy: -217.133 where: short stacking energy: -102.735 Base-Backbone interact. energy: -0.001 local terms energy: -110.642174 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -30.005 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: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -290.142234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.142234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.142234 (E_RNA) where: Base-Base interactions energy: -191.836 where: short stacking energy: -91.039 Base-Backbone interact. energy: -0.715 local terms energy: -97.591196 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -22.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -285.521166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.521166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.521166 (E_RNA) where: Base-Base interactions energy: -177.776 where: short stacking energy: -87.860 Base-Backbone interact. energy: -0.035 local terms energy: -107.710823 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -25.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -288.405066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.405066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.405066 (E_RNA) where: Base-Base interactions energy: -185.253 where: short stacking energy: -105.071 Base-Backbone interact. energy: -1.055 local terms energy: -102.096891 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -18.476 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -25.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -197.450271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.450271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.450271 (E_RNA) where: Base-Base interactions energy: -124.255 where: short stacking energy: -71.036 Base-Backbone interact. energy: -0.310 local terms energy: -72.884800 where: bonds (distance) C4'-P energy: -9.086 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -9.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -218.151685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.151685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.151685 (E_RNA) where: Base-Base interactions energy: -136.166 where: short stacking energy: -78.902 Base-Backbone interact. energy: -0.363 local terms energy: -81.621952 where: bonds (distance) C4'-P energy: -12.766 bonds (distance) P-C4' energy: -14.364 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -23.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -134.068061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.068061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.068061 (E_RNA) where: Base-Base interactions energy: -60.754 where: short stacking energy: -49.314 Base-Backbone interact. energy: -0.087 local terms energy: -73.227954 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -11.190 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -13.450 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: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -103.981755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.981755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.981755 (E_RNA) where: Base-Base interactions energy: -48.304 where: short stacking energy: -43.772 Base-Backbone interact. energy: 0.738 local terms energy: -56.415733 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -14.056 flat angles P-C4'-P energy: -2.798 tors. eta vs tors. theta energy: -2.811 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: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -110.737277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.737277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.737277 (E_RNA) where: Base-Base interactions energy: -45.819 where: short stacking energy: -43.371 Base-Backbone interact. energy: -0.239 local terms energy: -64.679637 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -12.568 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -1.659 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: 1, replica: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -345.283637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.283637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.283637 (E_RNA) where: Base-Base interactions energy: -231.652 where: short stacking energy: -109.377 Base-Backbone interact. energy: -1.739 local terms energy: -111.891895 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -33.236 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: 2, replica: 3 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -331.752752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.752752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.752752 (E_RNA) where: Base-Base interactions energy: -214.828 where: short stacking energy: -102.844 Base-Backbone interact. energy: -0.044 local terms energy: -116.881082 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -30.401 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: 3, replica: 4 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -306.130673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.130673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.130673 (E_RNA) where: Base-Base interactions energy: -206.782 where: short stacking energy: -95.742 Base-Backbone interact. energy: -2.536 local terms energy: -96.813368 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -23.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -299.327588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.327588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.327588 (E_RNA) where: Base-Base interactions energy: -203.244 where: short stacking energy: -94.899 Base-Backbone interact. energy: -0.020 local terms energy: -96.063705 where: bonds (distance) C4'-P energy: -13.184 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -29.623 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: 5, replica: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -273.686758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.686758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.686758 (E_RNA) where: Base-Base interactions energy: -176.320 where: short stacking energy: -88.036 Base-Backbone interact. energy: -2.186 local terms energy: -95.180900 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -13.820 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -20.151 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: 6, replica: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -213.345795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.345795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.345795 (E_RNA) where: Base-Base interactions energy: -119.125 where: short stacking energy: -70.848 Base-Backbone interact. energy: -0.232 local terms energy: -93.989203 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -17.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -242.610197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.610197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.610197 (E_RNA) where: Base-Base interactions energy: -156.052 where: short stacking energy: -77.037 Base-Backbone interact. energy: 0.205 local terms energy: -86.762900 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -18.540 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -13.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -120.029518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.029518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.029518 (E_RNA) where: Base-Base interactions energy: -46.701 where: short stacking energy: -46.701 Base-Backbone interact. energy: -0.256 local terms energy: -73.072074 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -15.916 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -6.349 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: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -111.523843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.523843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.523843 (E_RNA) where: Base-Base interactions energy: -36.816 where: short stacking energy: -36.096 Base-Backbone interact. energy: 0.405 local terms energy: -75.112908 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: 1.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -113.863663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.863663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.863663 (E_RNA) where: Base-Base interactions energy: -41.483 where: short stacking energy: -41.483 Base-Backbone interact. energy: -0.228 local terms energy: -72.152675 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -10.211 flat angles P-C4'-P energy: -8.116 tors. eta vs tors. theta energy: -8.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -349.159693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.159693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.159693 (E_RNA) where: Base-Base interactions energy: -241.766 where: short stacking energy: -108.159 Base-Backbone interact. energy: -1.688 local terms energy: -105.705566 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -28.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -323.188721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.188721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.188721 (E_RNA) where: Base-Base interactions energy: -204.630 where: short stacking energy: -103.909 Base-Backbone interact. energy: -0.000 local terms energy: -118.558528 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -31.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -283.256291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.256291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.256291 (E_RNA) where: Base-Base interactions energy: -190.612 where: short stacking energy: -77.854 Base-Backbone interact. energy: -1.731 local terms energy: -90.913834 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -19.837 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -16.709 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: 4, replica: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -295.979354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.979354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.979354 (E_RNA) where: Base-Base interactions energy: -191.414 where: short stacking energy: -85.175 Base-Backbone interact. energy: -0.308 local terms energy: -104.257546 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -27.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -263.533897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.533897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.533897 (E_RNA) where: Base-Base interactions energy: -170.438 where: short stacking energy: -90.408 Base-Backbone interact. energy: -1.293 local terms energy: -91.803275 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -23.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -228.356835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.356835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.356835 (E_RNA) where: Base-Base interactions energy: -135.050 where: short stacking energy: -68.258 Base-Backbone interact. energy: -0.194 local terms energy: -93.112723 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -19.434 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: 7, replica: 2 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -181.233660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.233660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.233660 (E_RNA) where: Base-Base interactions energy: -93.204 where: short stacking energy: -61.158 Base-Backbone interact. energy: -0.230 local terms energy: -87.799518 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -18.571 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -15.759 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: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -126.189245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.189245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.189245 (E_RNA) where: Base-Base interactions energy: -50.712 where: short stacking energy: -48.427 Base-Backbone interact. energy: -0.484 local terms energy: -74.993530 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -9.691 tors. eta vs tors. theta energy: -4.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -163.041091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.041091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.041091 (E_RNA) where: Base-Base interactions energy: -91.623 where: short stacking energy: -62.703 Base-Backbone interact. energy: 1.012 local terms energy: -72.430553 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -12.567 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -9.697 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: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -105.340317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.340317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.340317 (E_RNA) where: Base-Base interactions energy: -39.456 where: short stacking energy: -39.028 Base-Backbone interact. energy: -0.385 local terms energy: -65.499524 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -2.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -345.977286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.977286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.977286 (E_RNA) where: Base-Base interactions energy: -227.595 where: short stacking energy: -107.973 Base-Backbone interact. energy: -2.081 local terms energy: -116.300876 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -32.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -320.099162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.099162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.099162 (E_RNA) where: Base-Base interactions energy: -209.321 where: short stacking energy: -100.110 Base-Backbone interact. energy: -0.000 local terms energy: -110.777922 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -33.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -287.838611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.838611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.838611 (E_RNA) where: Base-Base interactions energy: -191.080 where: short stacking energy: -89.896 Base-Backbone interact. energy: -0.425 local terms energy: -96.333590 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -19.390 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -25.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -270.407719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.407719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.407719 (E_RNA) where: Base-Base interactions energy: -180.102 where: short stacking energy: -80.219 Base-Backbone interact. energy: -1.498 local terms energy: -88.808024 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -14.908 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: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -212.792144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.792144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.792144 (E_RNA) where: Base-Base interactions energy: -128.907 where: short stacking energy: -66.215 Base-Backbone interact. energy: -0.163 local terms energy: -83.722327 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -9.947 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: 9 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -246.368311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.368311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.368311 (E_RNA) where: Base-Base interactions energy: -153.326 where: short stacking energy: -84.535 Base-Backbone interact. energy: -0.188 local terms energy: -92.854862 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -14.036 flat angles C4'-P-C4' energy: -20.623 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -20.925 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: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -207.450384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.450384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.450384 (E_RNA) where: Base-Base interactions energy: -114.087 where: short stacking energy: -67.007 Base-Backbone interact. energy: -0.096 local terms energy: -93.267710 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -18.214 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -13.740 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: 8, replica: 7 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -120.981377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.981377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.981377 (E_RNA) where: Base-Base interactions energy: -49.736 where: short stacking energy: -40.911 Base-Backbone interact. energy: -0.903 local terms energy: -70.341948 where: bonds (distance) C4'-P energy: -13.028 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -9.323 tors. eta vs tors. theta energy: -3.837 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: 9, replica: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -111.327554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.327554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.327554 (E_RNA) where: Base-Base interactions energy: -39.774 where: short stacking energy: -39.774 Base-Backbone interact. energy: -0.282 local terms energy: -71.271247 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -4.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -115.246501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.246501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.246501 (E_RNA) where: Base-Base interactions energy: -48.709 where: short stacking energy: -48.709 Base-Backbone interact. energy: -0.197 local terms energy: -66.340351 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -13.033 flat angles P-C4'-P energy: -8.414 tors. eta vs tors. theta energy: -6.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -359.349913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.349913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.349913 (E_RNA) where: Base-Base interactions energy: -244.463 where: short stacking energy: -106.587 Base-Backbone interact. energy: -1.961 local terms energy: -112.926025 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -32.526 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: 2, replica: 3 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -321.915466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.915466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.915466 (E_RNA) where: Base-Base interactions energy: -209.618 where: short stacking energy: -105.788 Base-Backbone interact. energy: -1.361 local terms energy: -110.935834 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -32.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -307.131836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.131836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.131836 (E_RNA) where: Base-Base interactions energy: -203.992 where: short stacking energy: -96.004 Base-Backbone interact. energy: -1.083 local terms energy: -102.056870 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -25.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -258.478979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.478979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.478979 (E_RNA) where: Base-Base interactions energy: -159.357 where: short stacking energy: -87.669 Base-Backbone interact. energy: -0.080 local terms energy: -99.041547 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -19.501 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: 5, replica: 5 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -215.263707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.263707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.263707 (E_RNA) where: Base-Base interactions energy: -127.108 where: short stacking energy: -78.603 Base-Backbone interact. energy: -0.669 local terms energy: -87.487691 where: bonds (distance) C4'-P energy: -12.850 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -20.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -254.577810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.577810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.577810 (E_RNA) where: Base-Base interactions energy: -153.847 where: short stacking energy: -78.112 Base-Backbone interact. energy: 0.033 local terms energy: -100.764243 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -24.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -204.056748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.056748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.056748 (E_RNA) where: Base-Base interactions energy: -125.329 where: short stacking energy: -80.482 Base-Backbone interact. energy: 0.038 local terms energy: -78.765747 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -11.818 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: 8, replica: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -111.996984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.996984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.996984 (E_RNA) where: Base-Base interactions energy: -53.197 where: short stacking energy: -48.707 Base-Backbone interact. energy: -0.128 local terms energy: -58.671429 where: bonds (distance) C4'-P energy: -13.712 bonds (distance) P-C4' energy: -18.440 flat angles C4'-P-C4' energy: -17.613 flat angles P-C4'-P energy: -5.912 tors. eta vs tors. theta energy: -2.993 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: 7 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -119.798012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.798012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.798012 (E_RNA) where: Base-Base interactions energy: -61.194 where: short stacking energy: -39.013 Base-Backbone interact. energy: -0.315 local terms energy: -58.288253 where: bonds (distance) C4'-P energy: -13.235 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -11.996 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -1.166 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: 10, replica: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -112.957871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.957871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.957871 (E_RNA) where: Base-Base interactions energy: -50.579 where: short stacking energy: -40.928 Base-Backbone interact. energy: -0.348 local terms energy: -62.030536 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -5.422 tors. eta vs tors. theta energy: 0.862 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: 1, replica: 3 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -335.805540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.805540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.805540 (E_RNA) where: Base-Base interactions energy: -224.063 where: short stacking energy: -115.963 Base-Backbone interact. energy: -0.125 local terms energy: -111.617497 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -35.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -342.111262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.111262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.111262 (E_RNA) where: Base-Base interactions energy: -226.215 where: short stacking energy: -111.550 Base-Backbone interact. energy: -0.603 local terms energy: -115.293159 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -33.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -293.430761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.430761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.430761 (E_RNA) where: Base-Base interactions energy: -189.210 where: short stacking energy: -89.821 Base-Backbone interact. energy: 0.538 local terms energy: -104.758342 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -25.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -257.596083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.596083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.596083 (E_RNA) where: Base-Base interactions energy: -164.230 where: short stacking energy: -91.156 Base-Backbone interact. energy: -0.259 local terms energy: -93.106213 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -18.516 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: 5, replica: 9 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -248.553198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.553198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.553198 (E_RNA) where: Base-Base interactions energy: -161.479 where: short stacking energy: -85.107 Base-Backbone interact. energy: -1.280 local terms energy: -85.794400 where: bonds (distance) C4'-P energy: -10.319 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -20.106 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: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -237.987279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.987279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.987279 (E_RNA) where: Base-Base interactions energy: -141.194 where: short stacking energy: -75.320 Base-Backbone interact. energy: -0.090 local terms energy: -96.702836 where: bonds (distance) C4'-P energy: -14.191 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -16.512 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: 7, replica: 2 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -209.603474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.603474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.603474 (E_RNA) where: Base-Base interactions energy: -124.876 where: short stacking energy: -68.580 Base-Backbone interact. energy: 0.964 local terms energy: -85.691758 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -13.927 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: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -122.442428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.442428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.442428 (E_RNA) where: Base-Base interactions energy: -49.952 where: short stacking energy: -48.652 Base-Backbone interact. energy: -0.319 local terms energy: -72.171058 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -13.637 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: 9, replica: 7 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -126.238489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.238489 (E_RNA) where: Base-Base interactions energy: -52.293 where: short stacking energy: -47.684 Base-Backbone interact. energy: -0.167 local terms energy: -73.779065 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -19.248 flat angles P-C4'-P energy: -8.344 tors. eta vs tors. theta energy: -8.236 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: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -119.481057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.481057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.481057 (E_RNA) where: Base-Base interactions energy: -47.240 where: short stacking energy: -36.403 Base-Backbone interact. energy: -0.651 local terms energy: -71.590255 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -15.459 flat angles P-C4'-P energy: -5.752 tors. eta vs tors. theta energy: -5.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -333.611356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.611356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.611356 (E_RNA) where: Base-Base interactions energy: -218.605 where: short stacking energy: -103.726 Base-Backbone interact. energy: -0.758 local terms energy: -114.248755 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -20.607 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -32.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -338.767072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.767072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.767072 (E_RNA) where: Base-Base interactions energy: -227.950 where: short stacking energy: -105.536 Base-Backbone interact. energy: 1.857 local terms energy: -112.674049 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -33.750 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: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -300.011127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.011127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.011127 (E_RNA) where: Base-Base interactions energy: -191.427 where: short stacking energy: -95.527 Base-Backbone interact. energy: -0.168 local terms energy: -108.416521 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -29.496 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: 4, replica: 9 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -271.902202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.902202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.902202 (E_RNA) where: Base-Base interactions energy: -170.144 where: short stacking energy: -92.078 Base-Backbone interact. energy: -0.004 local terms energy: -101.754963 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -27.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -304.783621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.783621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.783621 (E_RNA) where: Base-Base interactions energy: -205.282 where: short stacking energy: -95.288 Base-Backbone interact. energy: -0.951 local terms energy: -98.550431 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -19.903 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -24.565 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: 371 Temperature: 1.150000 Total energy: -211.619687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.619687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.619687 (E_RNA) where: Base-Base interactions energy: -124.140 where: short stacking energy: -63.458 Base-Backbone interact. energy: -0.537 local terms energy: -86.942664 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -10.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -201.986656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.986656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.986656 (E_RNA) where: Base-Base interactions energy: -132.457 where: short stacking energy: -70.846 Base-Backbone interact. energy: -0.528 local terms energy: -69.001412 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -13.293 flat angles C4'-P-C4' energy: -8.833 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -18.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -137.576594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.576594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.576594 (E_RNA) where: Base-Base interactions energy: -64.947 where: short stacking energy: -59.435 Base-Backbone interact. energy: -0.202 local terms energy: -72.427594 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -10.951 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -8.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -120.101197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.101197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.101197 (E_RNA) where: Base-Base interactions energy: -50.640 where: short stacking energy: -48.008 Base-Backbone interact. energy: -0.132 local terms energy: -69.329186 where: bonds (distance) C4'-P energy: -11.338 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -6.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -101.577943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.577943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.577943 (E_RNA) where: Base-Base interactions energy: -41.793 where: short stacking energy: -34.707 Base-Backbone interact. energy: -0.386 local terms energy: -59.399272 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -16.002 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -2.277 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: 10 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -348.423015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.423015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.423015 (E_RNA) where: Base-Base interactions energy: -234.246 where: short stacking energy: -109.450 Base-Backbone interact. energy: 0.568 local terms energy: -114.744901 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -31.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -324.632091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.632091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.632091 (E_RNA) where: Base-Base interactions energy: -218.387 where: short stacking energy: -104.090 Base-Backbone interact. energy: -0.030 local terms energy: -106.214498 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -30.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -311.675715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.675715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.675715 (E_RNA) where: Base-Base interactions energy: -205.977 where: short stacking energy: -104.960 Base-Backbone interact. energy: -0.335 local terms energy: -105.363726 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -29.039 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: 9 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -291.449529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.449529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.449529 (E_RNA) where: Base-Base interactions energy: -194.611 where: short stacking energy: -99.255 Base-Backbone interact. energy: -0.941 local terms energy: -95.897513 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -27.605 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: 4 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -333.119564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.119564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.119564 (E_RNA) where: Base-Base interactions energy: -228.384 where: short stacking energy: -112.267 Base-Backbone interact. energy: 0.970 local terms energy: -105.705978 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -30.712 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: 6, replica: 2 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -209.686068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.686068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.686068 (E_RNA) where: Base-Base interactions energy: -122.658 where: short stacking energy: -77.665 Base-Backbone interact. energy: -0.228 local terms energy: -86.799622 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -8.503 tors. eta vs tors. theta energy: -19.286 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: 1 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -136.471163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.471163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.471163 (E_RNA) where: Base-Base interactions energy: -61.432 where: short stacking energy: -59.369 Base-Backbone interact. energy: -0.088 local terms energy: -74.951006 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -5.965 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: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -153.378658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.378658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.378658 (E_RNA) where: Base-Base interactions energy: -87.031 where: short stacking energy: -52.223 Base-Backbone interact. energy: -0.591 local terms energy: -65.756924 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -12.329 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -5.879 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: 8 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -109.560967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.560967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.560967 (E_RNA) where: Base-Base interactions energy: -45.436 where: short stacking energy: -45.436 Base-Backbone interact. energy: -0.233 local terms energy: -63.891563 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -12.474 flat angles P-C4'-P energy: -7.258 tors. eta vs tors. theta energy: -6.845 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: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -117.295950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.295950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.295950 (E_RNA) where: Base-Base interactions energy: -45.337 where: short stacking energy: -45.337 Base-Backbone interact. energy: -0.012 local terms energy: -71.947023 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -10.379 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -12.507 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: 10 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -345.935245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.935245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.935245 (E_RNA) where: Base-Base interactions energy: -231.371 where: short stacking energy: -107.325 Base-Backbone interact. energy: -0.950 local terms energy: -113.613774 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -20.175 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -33.191 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: 3 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -324.526714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.526714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.526714 (E_RNA) where: Base-Base interactions energy: -222.041 where: short stacking energy: -112.079 Base-Backbone interact. energy: -0.010 local terms energy: -102.475646 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -32.528 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: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -298.954723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.954723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.954723 (E_RNA) where: Base-Base interactions energy: -190.066 where: short stacking energy: -91.375 Base-Backbone interact. energy: -0.830 local terms energy: -108.058037 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -25.750 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: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -323.410758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.410758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.410758 (E_RNA) where: Base-Base interactions energy: -208.432 where: short stacking energy: -107.951 Base-Backbone interact. energy: -0.005 local terms energy: -114.973860 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -33.713 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: 9 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -270.617689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.617689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.617689 (E_RNA) where: Base-Base interactions energy: -171.488 where: short stacking energy: -83.152 Base-Backbone interact. energy: -0.417 local terms energy: -98.712473 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -20.645 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: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -202.092489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.092489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.092489 (E_RNA) where: Base-Base interactions energy: -128.353 where: short stacking energy: -76.262 Base-Backbone interact. energy: -0.201 local terms energy: -73.539205 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -14.326 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -6.586 tors. eta vs tors. theta energy: -18.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -134.001444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.001444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.001444 (E_RNA) where: Base-Base interactions energy: -59.395 where: short stacking energy: -58.322 Base-Backbone interact. energy: -0.165 local terms energy: -74.441361 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -16.067 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -9.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -111.579220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.579220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.579220 (E_RNA) where: Base-Base interactions energy: -40.780 where: short stacking energy: -39.615 Base-Backbone interact. energy: -0.083 local terms energy: -70.716544 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -15.095 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -5.904 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: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -111.507379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.507379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.507379 (E_RNA) where: Base-Base interactions energy: -48.996 where: short stacking energy: -47.080 Base-Backbone interact. energy: -0.137 local terms energy: -62.374633 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -8.507 tors. eta vs tors. theta energy: -2.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -127.374681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.374681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.374681 (E_RNA) where: Base-Base interactions energy: -77.044 where: short stacking energy: -38.738 Base-Backbone interact. energy: -0.412 local terms energy: -49.918670 where: bonds (distance) C4'-P energy: -14.721 bonds (distance) P-C4' energy: -12.050 flat angles C4'-P-C4' energy: -14.570 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: 1.753 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: 10 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -353.857057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.857057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.857057 (E_RNA) where: Base-Base interactions energy: -238.584 where: short stacking energy: -107.649 Base-Backbone interact. energy: -0.007 local terms energy: -115.266740 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -32.766 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: 3 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -313.952782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.952782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.952782 (E_RNA) where: Base-Base interactions energy: -207.866 where: short stacking energy: -91.465 Base-Backbone interact. energy: -1.596 local terms energy: -104.491270 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -27.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -338.314286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.314286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.314286 (E_RNA) where: Base-Base interactions energy: -228.522 where: short stacking energy: -109.586 Base-Backbone interact. energy: -0.637 local terms energy: -109.156251 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -34.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -298.325208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.325208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.325208 (E_RNA) where: Base-Base interactions energy: -199.015 where: short stacking energy: -96.773 Base-Backbone interact. energy: -0.028 local terms energy: -99.282132 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -26.407 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: 374 Temperature: 1.100000 Total energy: -281.478567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.478567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.478567 (E_RNA) where: Base-Base interactions energy: -181.560 where: short stacking energy: -93.851 Base-Backbone interact. energy: -0.195 local terms energy: -99.723541 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -18.884 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -29.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -205.064736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.064736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.064736 (E_RNA) where: Base-Base interactions energy: -121.407 where: short stacking energy: -68.893 Base-Backbone interact. energy: -0.086 local terms energy: -83.571014 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -21.365 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -15.271 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: 7, replica: 1 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -141.044081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.044081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.044081 (E_RNA) where: Base-Base interactions energy: -51.059 where: short stacking energy: -51.059 Base-Backbone interact. energy: -0.115 local terms energy: -89.870344 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -4.092 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: 8 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -125.246835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.246835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.246835 (E_RNA) where: Base-Base interactions energy: -52.370 where: short stacking energy: -43.570 Base-Backbone interact. energy: 0.038 local terms energy: -72.915433 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -15.428 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -6.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -131.018798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.018798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.018798 (E_RNA) where: Base-Base interactions energy: -52.388 where: short stacking energy: -52.388 Base-Backbone interact. energy: -0.800 local terms energy: -77.831032 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -14.894 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: -10.478 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: 10, replica: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -141.794007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.794007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.794007 (E_RNA) where: Base-Base interactions energy: -71.364 where: short stacking energy: -38.555 Base-Backbone interact. energy: -1.485 local terms energy: -68.945212 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -18.532 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -2.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -349.060116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.060116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.060116 (E_RNA) where: Base-Base interactions energy: -233.764 where: short stacking energy: -108.179 Base-Backbone interact. energy: -0.198 local terms energy: -115.098230 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -34.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -342.110412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.110412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.110412 (E_RNA) where: Base-Base interactions energy: -228.424 where: short stacking energy: -106.367 Base-Backbone interact. energy: -0.001 local terms energy: -113.684998 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -32.986 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: 3 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -315.986537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.986537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.986537 (E_RNA) where: Base-Base interactions energy: -208.427 where: short stacking energy: -100.311 Base-Backbone interact. energy: -0.736 local terms energy: -106.823821 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -19.959 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -31.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -297.654848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.654848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.654848 (E_RNA) where: Base-Base interactions energy: -201.091 where: short stacking energy: -91.628 Base-Backbone interact. energy: -0.009 local terms energy: -96.554792 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -23.220 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: 5, replica: 9 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -269.292822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.292822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.292822 (E_RNA) where: Base-Base interactions energy: -178.226 where: short stacking energy: -95.580 Base-Backbone interact. energy: -0.133 local terms energy: -90.933836 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -20.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -202.288058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.288058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.288058 (E_RNA) where: Base-Base interactions energy: -121.852 where: short stacking energy: -66.741 Base-Backbone interact. energy: 0.108 local terms energy: -80.544138 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -8.920 tors. eta vs tors. theta energy: -11.885 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: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -135.696586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.696586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.696586 (E_RNA) where: Base-Base interactions energy: -52.778 where: short stacking energy: -52.517 Base-Backbone interact. energy: -0.660 local terms energy: -82.259165 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -13.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -134.966690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.966690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.966690 (E_RNA) where: Base-Base interactions energy: -61.766 where: short stacking energy: -54.800 Base-Backbone interact. energy: -1.247 local terms energy: -71.954062 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -11.379 flat angles C4'-P-C4' energy: -19.149 flat angles P-C4'-P energy: -6.905 tors. eta vs tors. theta energy: -13.118 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: 9, replica: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -110.591324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.591324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.591324 (E_RNA) where: Base-Base interactions energy: -44.571 where: short stacking energy: -33.736 Base-Backbone interact. energy: -0.549 local terms energy: -65.471520 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -4.865 tors. eta vs tors. theta energy: -2.966 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: 10, replica: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -108.773290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.773290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.773290 (E_RNA) where: Base-Base interactions energy: -39.357 where: short stacking energy: -39.357 Base-Backbone interact. energy: -0.181 local terms energy: -69.235048 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -5.703 tors. eta vs tors. theta energy: -5.055 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: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -342.793108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.793108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.793108 (E_RNA) where: Base-Base interactions energy: -233.324 where: short stacking energy: -113.508 Base-Backbone interact. energy: -0.679 local terms energy: -108.789866 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -31.990 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: 2, replica: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -345.809888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.809888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.809888 (E_RNA) where: Base-Base interactions energy: -240.793 where: short stacking energy: -114.361 Base-Backbone interact. energy: -0.007 local terms energy: -105.009817 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -30.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -304.713778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.713778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.713778 (E_RNA) where: Base-Base interactions energy: -204.773 where: short stacking energy: -103.310 Base-Backbone interact. energy: 0.395 local terms energy: -100.336174 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -29.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -304.379905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.379905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.379905 (E_RNA) where: Base-Base interactions energy: -198.765 where: short stacking energy: -92.448 Base-Backbone interact. energy: -0.128 local terms energy: -105.487011 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -26.767 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: 9 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -279.452057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.452057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.452057 (E_RNA) where: Base-Base interactions energy: -179.823 where: short stacking energy: -92.360 Base-Backbone interact. energy: -0.225 local terms energy: -99.403720 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -25.963 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: 2 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -195.072033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.072033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.072033 (E_RNA) where: Base-Base interactions energy: -121.047 where: short stacking energy: -70.162 Base-Backbone interact. energy: 1.359 local terms energy: -75.384610 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -13.898 flat angles C4'-P-C4' energy: -18.839 flat angles P-C4'-P energy: -9.009 tors. eta vs tors. theta energy: -12.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -160.621335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.621335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.621335 (E_RNA) where: Base-Base interactions energy: -95.778 where: short stacking energy: -53.803 Base-Backbone interact. energy: -0.322 local terms energy: -64.521652 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -11.511 flat angles C4'-P-C4' energy: -19.421 flat angles P-C4'-P energy: -5.292 tors. eta vs tors. theta energy: -9.373 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: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -119.298693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.298693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.298693 (E_RNA) where: Base-Base interactions energy: -49.084 where: short stacking energy: -46.811 Base-Backbone interact. energy: 0.361 local terms energy: -70.575714 where: bonds (distance) C4'-P energy: -10.513 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -13.115 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: 9, replica: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -106.327704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.327704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.327704 (E_RNA) where: Base-Base interactions energy: -49.460 where: short stacking energy: -43.751 Base-Backbone interact. energy: -0.389 local terms energy: -56.478918 where: bonds (distance) C4'-P energy: -13.379 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -7.478 tors. eta vs tors. theta energy: -3.013 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: 10, replica: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -122.608682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.608682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.608682 (E_RNA) where: Base-Base interactions energy: -65.716 where: short stacking energy: -41.318 Base-Backbone interact. energy: -0.380 local terms energy: -56.513163 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -9.874 flat angles P-C4'-P energy: -8.816 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: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -351.592299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.592299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.592299 (E_RNA) where: Base-Base interactions energy: -240.164 where: short stacking energy: -110.030 Base-Backbone interact. energy: -0.966 local terms energy: -110.462560 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -29.526 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: 2, replica: 6 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -317.479730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.479730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.479730 (E_RNA) where: Base-Base interactions energy: -208.062 where: short stacking energy: -102.348 Base-Backbone interact. energy: -0.005 local terms energy: -109.413058 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -30.253 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: 3, replica: 10 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -342.993321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.993321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.993321 (E_RNA) where: Base-Base interactions energy: -226.103 where: short stacking energy: -109.984 Base-Backbone interact. energy: 0.624 local terms energy: -117.514941 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -34.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -286.041057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.041057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.041057 (E_RNA) where: Base-Base interactions energy: -180.227 where: short stacking energy: -93.665 Base-Backbone interact. energy: -0.237 local terms energy: -105.577266 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -18.400 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -27.779 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: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -302.041003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.041003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.041003 (E_RNA) where: Base-Base interactions energy: -198.186 where: short stacking energy: -90.653 Base-Backbone interact. energy: -0.430 local terms energy: -103.424518 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -29.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -195.996738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.996738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.996738 (E_RNA) where: Base-Base interactions energy: -102.587 where: short stacking energy: -54.814 Base-Backbone interact. energy: -0.609 local terms energy: -92.800674 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -13.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -122.032583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.032583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.032583 (E_RNA) where: Base-Base interactions energy: -56.719 where: short stacking energy: -49.360 Base-Backbone interact. energy: -0.018 local terms energy: -65.295750 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -7.676 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -6.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -117.911801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.911801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.911801 (E_RNA) where: Base-Base interactions energy: -40.880 where: short stacking energy: -35.027 Base-Backbone interact. energy: 0.370 local terms energy: -77.402049 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -4.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -120.175475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.175475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.175475 (E_RNA) where: Base-Base interactions energy: -49.814 where: short stacking energy: -45.785 Base-Backbone interact. energy: 0.165 local terms energy: -70.525891 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -12.250 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -5.712 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: 10, replica: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -104.939850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.939850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.939850 (E_RNA) where: Base-Base interactions energy: -35.367 where: short stacking energy: -35.367 Base-Backbone interact. energy: -0.131 local terms energy: -69.442144 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -17.943 flat angles P-C4'-P energy: -7.619 tors. eta vs tors. theta energy: -3.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -347.841390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.841390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.841390 (E_RNA) where: Base-Base interactions energy: -236.930 where: short stacking energy: -108.475 Base-Backbone interact. energy: -0.002 local terms energy: -110.909322 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -17.254 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: 2, replica: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -320.941188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.941188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.941188 (E_RNA) where: Base-Base interactions energy: -212.062 where: short stacking energy: -102.822 Base-Backbone interact. energy: -0.010 local terms energy: -108.868971 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -27.148 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: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -334.775036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.775036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.775036 (E_RNA) where: Base-Base interactions energy: -224.997 where: short stacking energy: -103.307 Base-Backbone interact. energy: -0.005 local terms energy: -109.773352 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -21.063 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -31.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -297.457850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.457850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.457850 (E_RNA) where: Base-Base interactions energy: -185.621 where: short stacking energy: -99.694 Base-Backbone interact. energy: -0.927 local terms energy: -110.909809 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -29.037 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: 5, replica: 3 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -310.377594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.377594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.377594 (E_RNA) where: Base-Base interactions energy: -209.973 where: short stacking energy: -109.027 Base-Backbone interact. energy: -0.004 local terms energy: -100.401412 where: bonds (distance) C4'-P energy: -11.247 bonds (distance) P-C4' energy: -15.891 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -34.712 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: 6, replica: 2 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -221.738363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.738363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.738363 (E_RNA) where: Base-Base interactions energy: -125.283 where: short stacking energy: -74.463 Base-Backbone interact. energy: -0.593 local terms energy: -95.862315 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -17.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -126.064053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.064053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.064053 (E_RNA) where: Base-Base interactions energy: -50.549 where: short stacking energy: -49.105 Base-Backbone interact. energy: 0.324 local terms energy: -75.839175 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -16.645 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -8.338 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: 378 Temperature: 1.250000 Total energy: -142.689468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.689468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.689468 (E_RNA) where: Base-Base interactions energy: -65.564 where: short stacking energy: -46.030 Base-Backbone interact. energy: -0.248 local terms energy: -76.877512 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -9.145 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: 9, replica: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -117.338157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.338157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.338157 (E_RNA) where: Base-Base interactions energy: -50.768 where: short stacking energy: -50.081 Base-Backbone interact. energy: -0.857 local terms energy: -65.713309 where: bonds (distance) C4'-P energy: -10.009 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -17.947 flat angles P-C4'-P energy: -9.672 tors. eta vs tors. theta energy: -7.379 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: 10, replica: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -126.733316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.733316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.733316 (E_RNA) where: Base-Base interactions energy: -47.975 where: short stacking energy: -41.381 Base-Backbone interact. energy: 0.497 local terms energy: -79.255886 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -7.654 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: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -343.663318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.663318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.663318 (E_RNA) where: Base-Base interactions energy: -235.429 where: short stacking energy: -101.242 Base-Backbone interact. energy: -0.458 local terms energy: -107.775908 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -30.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -342.071648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.071648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.071648 (E_RNA) where: Base-Base interactions energy: -232.306 where: short stacking energy: -110.040 Base-Backbone interact. energy: -0.697 local terms energy: -109.068646 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -13.124 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: 3, replica: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -302.795324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.795324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.795324 (E_RNA) where: Base-Base interactions energy: -196.559 where: short stacking energy: -96.899 Base-Backbone interact. energy: -0.076 local terms energy: -106.160042 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -19.540 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -28.253 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: 379 Temperature: 1.050000 Total energy: -314.944285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.944285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.944285 (E_RNA) where: Base-Base interactions energy: -202.591 where: short stacking energy: -99.286 Base-Backbone interact. energy: -0.251 local terms energy: -112.102018 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -31.469 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: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -284.381020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.381020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.381020 (E_RNA) where: Base-Base interactions energy: -177.085 where: short stacking energy: -96.703 Base-Backbone interact. energy: -1.532 local terms energy: -105.763081 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -20.676 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -31.189 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: 2 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -201.557214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.557214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.557214 (E_RNA) where: Base-Base interactions energy: -106.778 where: short stacking energy: -66.433 Base-Backbone interact. energy: 0.047 local terms energy: -94.825870 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -14.868 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: 7, replica: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -144.990629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.990629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.990629 (E_RNA) where: Base-Base interactions energy: -63.787 where: short stacking energy: -59.115 Base-Backbone interact. energy: -1.105 local terms energy: -80.098335 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -17.054 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -9.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -123.124230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.124230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.124230 (E_RNA) where: Base-Base interactions energy: -45.356 where: short stacking energy: -45.356 Base-Backbone interact. energy: -0.210 local terms energy: -77.558263 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -6.820 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: 9, replica: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -116.263416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.263416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.263416 (E_RNA) where: Base-Base interactions energy: -40.567 where: short stacking energy: -40.567 Base-Backbone interact. energy: -0.149 local terms energy: -75.547293 where: bonds (distance) C4'-P energy: -12.573 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -5.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -100.717628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.717628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.717628 (E_RNA) where: Base-Base interactions energy: -38.264 where: short stacking energy: -38.234 Base-Backbone interact. energy: -0.298 local terms energy: -62.156413 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -15.487 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: 1.015 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: 10 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -342.667150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.667150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.667150 (E_RNA) where: Base-Base interactions energy: -225.148 where: short stacking energy: -103.946 Base-Backbone interact. energy: -0.217 local terms energy: -117.302212 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -32.281 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: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -323.365171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.365171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.365171 (E_RNA) where: Base-Base interactions energy: -225.283 where: short stacking energy: -95.143 Base-Backbone interact. energy: -0.814 local terms energy: -97.268481 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -24.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -308.624962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.624962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.624962 (E_RNA) where: Base-Base interactions energy: -198.410 where: short stacking energy: -99.691 Base-Backbone interact. energy: -0.001 local terms energy: -110.213584 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -30.991 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: 4, replica: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -293.717054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.717054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.717054 (E_RNA) where: Base-Base interactions energy: -196.851 where: short stacking energy: -96.677 Base-Backbone interact. energy: -0.176 local terms energy: -96.690223 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -14.357 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: 5, replica: 9 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -284.887369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.887369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.887369 (E_RNA) where: Base-Base interactions energy: -186.880 where: short stacking energy: -91.201 Base-Backbone interact. energy: -0.001 local terms energy: -98.006568 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -24.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -216.841637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.841637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.841637 (E_RNA) where: Base-Base interactions energy: -119.173 where: short stacking energy: -74.827 Base-Backbone interact. energy: -0.353 local terms energy: -97.314863 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -17.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -122.882020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.882020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.882020 (E_RNA) where: Base-Base interactions energy: -47.083 where: short stacking energy: -43.593 Base-Backbone interact. energy: -0.190 local terms energy: -75.608779 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -5.203 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: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -123.874616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.874616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.874616 (E_RNA) where: Base-Base interactions energy: -58.934 where: short stacking energy: -49.102 Base-Backbone interact. energy: -0.103 local terms energy: -64.837839 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -15.270 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -5.678 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: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -115.486250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.486250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.486250 (E_RNA) where: Base-Base interactions energy: -51.121 where: short stacking energy: -39.492 Base-Backbone interact. energy: -0.602 local terms energy: -63.763117 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -11.750 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -0.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -117.814232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.814232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.814232 (E_RNA) where: Base-Base interactions energy: -50.424 where: short stacking energy: -48.298 Base-Backbone interact. energy: -0.032 local terms energy: -67.357297 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -13.244 flat angles P-C4'-P energy: -4.114 tors. eta vs tors. theta energy: -13.406 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: 10 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -346.419981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.419981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.419981 (E_RNA) where: Base-Base interactions energy: -228.860 where: short stacking energy: -108.692 Base-Backbone interact. energy: -2.315 local terms energy: -115.245302 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -33.876 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: 4 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -323.372857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.372857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.372857 (E_RNA) where: Base-Base interactions energy: -209.714 where: short stacking energy: -99.837 Base-Backbone interact. energy: -1.208 local terms energy: -112.451117 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -15.499 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: 3, replica: 3 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -309.399232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.399232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.399232 (E_RNA) where: Base-Base interactions energy: -207.327 where: short stacking energy: -98.689 Base-Backbone interact. energy: 0.425 local terms energy: -102.496530 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -29.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -291.053999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.053999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.053999 (E_RNA) where: Base-Base interactions energy: -192.162 where: short stacking energy: -96.657 Base-Backbone interact. energy: -0.186 local terms energy: -98.706266 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -20.648 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -26.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -261.904505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.904505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.904505 (E_RNA) where: Base-Base interactions energy: -165.833 where: short stacking energy: -87.762 Base-Backbone interact. energy: -0.101 local terms energy: -95.970059 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -20.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -194.769045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.769045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.769045 (E_RNA) where: Base-Base interactions energy: -116.789 where: short stacking energy: -65.978 Base-Backbone interact. energy: -0.456 local terms energy: -77.523646 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: -4.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -137.990751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.990751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.990751 (E_RNA) where: Base-Base interactions energy: -62.592 where: short stacking energy: -62.592 Base-Backbone interact. energy: 0.073 local terms energy: -75.471942 where: bonds (distance) C4'-P energy: -10.571 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -10.567 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: 8, replica: 7 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -128.674859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.674859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.674859 (E_RNA) where: Base-Base interactions energy: -52.376 where: short stacking energy: -47.301 Base-Backbone interact. energy: 1.241 local terms energy: -77.539988 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -6.282 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: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -130.850954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.850954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.850954 (E_RNA) where: Base-Base interactions energy: -51.444 where: short stacking energy: -47.539 Base-Backbone interact. energy: -0.287 local terms energy: -79.120167 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -7.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -113.954030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.954030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.954030 (E_RNA) where: Base-Base interactions energy: -38.520 where: short stacking energy: -36.284 Base-Backbone interact. energy: -0.076 local terms energy: -75.357619 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -2.333 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: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -340.920212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.920212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.920212 (E_RNA) where: Base-Base interactions energy: -234.623 where: short stacking energy: -106.326 Base-Backbone interact. energy: -0.448 local terms energy: -105.849253 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -30.958 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: 2, replica: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -344.861637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.861637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.861637 (E_RNA) where: Base-Base interactions energy: -235.227 where: short stacking energy: -103.322 Base-Backbone interact. energy: -1.507 local terms energy: -108.127571 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -31.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -300.191585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.191585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.191585 (E_RNA) where: Base-Base interactions energy: -206.470 where: short stacking energy: -99.855 Base-Backbone interact. energy: -0.288 local terms energy: -93.433726 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -13.244 flat angles C4'-P-C4' energy: -17.247 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -25.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -307.540247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.540247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.540247 (E_RNA) where: Base-Base interactions energy: -210.855 where: short stacking energy: -98.301 Base-Backbone interact. energy: -0.143 local terms energy: -96.542482 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -16.610 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: 5, replica: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -211.490754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.490754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.490754 (E_RNA) where: Base-Base interactions energy: -119.439 where: short stacking energy: -72.635 Base-Backbone interact. energy: -0.196 local terms energy: -91.855842 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -17.819 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: 6, replica: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -252.334631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.334631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.334631 (E_RNA) where: Base-Base interactions energy: -163.571 where: short stacking energy: -80.397 Base-Backbone interact. energy: -0.443 local terms energy: -88.320097 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -17.428 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: 7, replica: 7 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -129.607780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.607780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.607780 (E_RNA) where: Base-Base interactions energy: -56.238 where: short stacking energy: -56.089 Base-Backbone interact. energy: -0.313 local terms energy: -73.056817 where: bonds (distance) C4'-P energy: -13.130 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -15.855 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -6.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -113.930167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.930167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.930167 (E_RNA) where: Base-Base interactions energy: -45.542 where: short stacking energy: -45.542 Base-Backbone interact. energy: 1.172 local terms energy: -69.560569 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -15.900 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -1.696 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: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -109.118861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.118861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.118861 (E_RNA) where: Base-Base interactions energy: -48.372 where: short stacking energy: -37.681 Base-Backbone interact. energy: -0.427 local terms energy: -60.320780 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -14.104 flat angles P-C4'-P energy: -5.865 tors. eta vs tors. theta energy: 2.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -118.407554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.407554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.407554 (E_RNA) where: Base-Base interactions energy: -49.181 where: short stacking energy: -48.204 Base-Backbone interact. energy: -0.050 local terms energy: -69.176262 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -3.915 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: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -341.322307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.322307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.322307 (E_RNA) where: Base-Base interactions energy: -230.045 where: short stacking energy: -110.662 Base-Backbone interact. energy: -0.126 local terms energy: -111.151462 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -22.879 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -32.165 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: 2, replica: 10 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -340.646743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.646743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.646743 (E_RNA) where: Base-Base interactions energy: -230.153 where: short stacking energy: -100.082 Base-Backbone interact. energy: -1.287 local terms energy: -109.207226 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -32.146 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: 3, replica: 6 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -315.005748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.005748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.005748 (E_RNA) where: Base-Base interactions energy: -209.597 where: short stacking energy: -105.091 Base-Backbone interact. energy: -0.553 local terms energy: -104.855837 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -32.296 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: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -310.462565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.462565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.462565 (E_RNA) where: Base-Base interactions energy: -209.823 where: short stacking energy: -96.922 Base-Backbone interact. energy: -1.040 local terms energy: -99.599085 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -29.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -214.214630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.214630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.214630 (E_RNA) where: Base-Base interactions energy: -131.221 where: short stacking energy: -77.512 Base-Backbone interact. energy: -0.216 local terms energy: -82.777796 where: bonds (distance) C4'-P energy: -13.805 bonds (distance) P-C4' energy: -17.081 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -16.949 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: 9 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -231.585205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.585205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.585205 (E_RNA) where: Base-Base interactions energy: -142.603 where: short stacking energy: -74.401 Base-Backbone interact. energy: -0.847 local terms energy: -88.135246 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -14.310 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -19.665 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: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -124.694302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.694302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.694302 (E_RNA) where: Base-Base interactions energy: -45.567 where: short stacking energy: -37.511 Base-Backbone interact. energy: -0.709 local terms energy: -78.417507 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -0.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -115.878339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.878339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.878339 (E_RNA) where: Base-Base interactions energy: -36.484 where: short stacking energy: -29.411 Base-Backbone interact. energy: -0.290 local terms energy: -79.103900 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -3.384 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: 9, replica: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -127.397214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.397214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.397214 (E_RNA) where: Base-Base interactions energy: -62.268 where: short stacking energy: -54.982 Base-Backbone interact. energy: 0.077 local terms energy: -65.205581 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -19.633 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -6.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -118.799876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.799876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.799876 (E_RNA) where: Base-Base interactions energy: -54.710 where: short stacking energy: -45.442 Base-Backbone interact. energy: -0.348 local terms energy: -63.741997 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -15.756 flat angles P-C4'-P energy: -7.262 tors. eta vs tors. theta energy: -5.196 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: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -340.393406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.393406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.393406 (E_RNA) where: Base-Base interactions energy: -233.039 where: short stacking energy: -103.549 Base-Backbone interact. energy: -0.130 local terms energy: -107.224363 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -31.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -336.454969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.454969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.454969 (E_RNA) where: Base-Base interactions energy: -222.803 where: short stacking energy: -101.503 Base-Backbone interact. energy: -0.743 local terms energy: -112.909378 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -21.922 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -29.378 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: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -300.570493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.570493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.570493 (E_RNA) where: Base-Base interactions energy: -204.667 where: short stacking energy: -97.323 Base-Backbone interact. energy: -0.111 local terms energy: -95.793023 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -15.034 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -28.286 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: 4, replica: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -293.328245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.328245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.328245 (E_RNA) where: Base-Base interactions energy: -197.738 where: short stacking energy: -97.343 Base-Backbone interact. energy: -0.819 local terms energy: -94.770698 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -7.748 tors. eta vs tors. theta energy: -27.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -259.459519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.459519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.459519 (E_RNA) where: Base-Base interactions energy: -160.211 where: short stacking energy: -88.531 Base-Backbone interact. energy: -0.025 local terms energy: -99.222746 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -24.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -211.724166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.724166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.724166 (E_RNA) where: Base-Base interactions energy: -126.434 where: short stacking energy: -79.145 Base-Backbone interact. energy: -0.936 local terms energy: -84.353763 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -3.706 tors. eta vs tors. theta energy: -20.672 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: 8 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -130.959817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.959817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.959817 (E_RNA) where: Base-Base interactions energy: -50.024 where: short stacking energy: -50.024 Base-Backbone interact. energy: -0.422 local terms energy: -80.514256 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -8.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -130.820347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.820347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.820347 (E_RNA) where: Base-Base interactions energy: -53.801 where: short stacking energy: -53.801 Base-Backbone interact. energy: -0.076 local terms energy: -76.943342 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -13.847 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -10.659 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: 384 Temperature: 1.300000 Total energy: -101.494371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.494371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.494371 (E_RNA) where: Base-Base interactions energy: -40.206 where: short stacking energy: -36.003 Base-Backbone interact. energy: -0.945 local terms energy: -60.343358 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -4.013 tors. eta vs tors. theta energy: -2.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -100.150337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.150337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.150337 (E_RNA) where: Base-Base interactions energy: -37.450 where: short stacking energy: -37.450 Base-Backbone interact. energy: 0.726 local terms energy: -63.425613 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -12.015 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -4.522 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: 1, replica: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -353.550982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.550982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.550982 (E_RNA) where: Base-Base interactions energy: -241.169 where: short stacking energy: -105.170 Base-Backbone interact. energy: -0.720 local terms energy: -111.661252 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -32.973 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: 2, replica: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -338.970541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.970541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.970541 (E_RNA) where: Base-Base interactions energy: -220.792 where: short stacking energy: -101.356 Base-Backbone interact. energy: -0.377 local terms energy: -117.801074 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -32.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -310.437289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.437289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.437289 (E_RNA) where: Base-Base interactions energy: -203.749 where: short stacking energy: -96.890 Base-Backbone interact. energy: -0.000 local terms energy: -106.688284 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -19.529 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -30.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -295.068312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.068312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.068312 (E_RNA) where: Base-Base interactions energy: -198.630 where: short stacking energy: -93.987 Base-Backbone interact. energy: -0.008 local terms energy: -96.430251 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -19.988 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -24.613 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: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -260.049886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.049886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.049886 (E_RNA) where: Base-Base interactions energy: -158.814 where: short stacking energy: -86.480 Base-Backbone interact. energy: -0.295 local terms energy: -100.940180 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -21.582 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: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -202.961021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.961021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.961021 (E_RNA) where: Base-Base interactions energy: -116.645 where: short stacking energy: -73.376 Base-Backbone interact. energy: -0.137 local terms energy: -86.179342 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -14.067 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -17.927 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: 7, replica: 8 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -121.698479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.698479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.698479 (E_RNA) where: Base-Base interactions energy: -51.855 where: short stacking energy: -50.965 Base-Backbone interact. energy: -0.435 local terms energy: -69.409292 where: bonds (distance) C4'-P energy: -14.427 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -16.775 flat angles P-C4'-P energy: -7.196 tors. eta vs tors. theta energy: -9.674 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: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -125.139031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.139031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.139031 (E_RNA) where: Base-Base interactions energy: -50.561 where: short stacking energy: -46.648 Base-Backbone interact. energy: -0.360 local terms energy: -74.217502 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -7.418 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: 9, replica: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -113.062563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.062563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.062563 (E_RNA) where: Base-Base interactions energy: -44.160 where: short stacking energy: -44.160 Base-Backbone interact. energy: -0.117 local terms energy: -68.785768 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: 0.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -102.104271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.104271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.104271 (E_RNA) where: Base-Base interactions energy: -34.014 where: short stacking energy: -33.761 Base-Backbone interact. energy: -0.207 local terms energy: -67.883820 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -9.105 tors. eta vs tors. theta energy: -5.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -347.376685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.376685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.376685 (E_RNA) where: Base-Base interactions energy: -230.849 where: short stacking energy: -105.430 Base-Backbone interact. energy: -0.578 local terms energy: -115.949582 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -32.858 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: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -345.731478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.731478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.731478 (E_RNA) where: Base-Base interactions energy: -228.888 where: short stacking energy: -107.803 Base-Backbone interact. energy: -0.048 local terms energy: -116.795365 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -31.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -292.979106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.979106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.979106 (E_RNA) where: Base-Base interactions energy: -191.384 where: short stacking energy: -87.757 Base-Backbone interact. energy: -0.246 local terms energy: -101.349127 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -22.411 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: 4, replica: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -300.452398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.452398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.452398 (E_RNA) where: Base-Base interactions energy: -199.159 where: short stacking energy: -93.415 Base-Backbone interact. energy: -0.036 local terms energy: -101.257382 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -25.319 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: 386 Temperature: 1.100000 Total energy: -259.514296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.514296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.514296 (E_RNA) where: Base-Base interactions energy: -162.878 where: short stacking energy: -78.658 Base-Backbone interact. energy: -0.765 local terms energy: -95.871126 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -21.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -198.005127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.005127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.005127 (E_RNA) where: Base-Base interactions energy: -111.310 where: short stacking energy: -67.300 Base-Backbone interact. energy: -0.101 local terms energy: -86.594122 where: bonds (distance) C4'-P energy: -10.490 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -20.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -117.124021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.124021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.124021 (E_RNA) where: Base-Base interactions energy: -39.660 where: short stacking energy: -39.660 Base-Backbone interact. energy: -0.123 local terms energy: -77.340213 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -17.913 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -8.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -118.846474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.846474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.846474 (E_RNA) where: Base-Base interactions energy: -43.113 where: short stacking energy: -43.113 Base-Backbone interact. energy: -0.331 local terms energy: -75.403039 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -15.356 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -2.321 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: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -114.400671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.400671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.400671 (E_RNA) where: Base-Base interactions energy: -37.456 where: short stacking energy: -37.456 Base-Backbone interact. energy: -0.055 local terms energy: -76.889624 where: bonds (distance) C4'-P energy: -13.590 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -15.476 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -11.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -104.702660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.702660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.702660 (E_RNA) where: Base-Base interactions energy: -54.270 where: short stacking energy: -54.270 Base-Backbone interact. energy: -0.186 local terms energy: -50.247088 where: bonds (distance) C4'-P energy: -8.725 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -7.702 tors. eta vs tors. theta energy: 0.012 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: 1, replica: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -345.692968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.692968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.692968 (E_RNA) where: Base-Base interactions energy: -230.596 where: short stacking energy: -114.301 Base-Backbone interact. energy: -1.533 local terms energy: -113.564401 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -12.285 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: 2, replica: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -342.896697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.896697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.896697 (E_RNA) where: Base-Base interactions energy: -227.785 where: short stacking energy: -108.311 Base-Backbone interact. energy: -1.651 local terms energy: -113.461353 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -34.225 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: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -288.548950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.548950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.548950 (E_RNA) where: Base-Base interactions energy: -187.488 where: short stacking energy: -83.455 Base-Backbone interact. energy: -0.116 local terms energy: -100.944604 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -22.886 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: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -301.311167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.311167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.311167 (E_RNA) where: Base-Base interactions energy: -210.494 where: short stacking energy: -90.645 Base-Backbone interact. energy: -0.093 local terms energy: -90.723976 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -19.458 flat angles P-C4'-P energy: -7.912 tors. eta vs tors. theta energy: -23.291 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: 5, replica: 9 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -276.434641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.434641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.434641 (E_RNA) where: Base-Base interactions energy: -172.906 where: short stacking energy: -87.117 Base-Backbone interact. energy: -0.895 local terms energy: -102.633393 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -22.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -182.810115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.810115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.810115 (E_RNA) where: Base-Base interactions energy: -106.014 where: short stacking energy: -59.311 Base-Backbone interact. energy: 0.879 local terms energy: -77.675125 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -17.207 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -8.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -132.786845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.786845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.786845 (E_RNA) where: Base-Base interactions energy: -49.437 where: short stacking energy: -49.437 Base-Backbone interact. energy: -0.025 local terms energy: -83.325059 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -19.684 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -13.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -123.824087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.824087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.824087 (E_RNA) where: Base-Base interactions energy: -51.194 where: short stacking energy: -43.841 Base-Backbone interact. energy: 2.417 local terms energy: -75.047392 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -14.590 flat angles C4'-P-C4' energy: -17.492 flat angles P-C4'-P energy: -8.335 tors. eta vs tors. theta energy: -11.548 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: 9, replica: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -115.301098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.301098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.301098 (E_RNA) where: Base-Base interactions energy: -47.753 where: short stacking energy: -21.828 Base-Backbone interact. energy: -0.624 local terms energy: -66.924461 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: 0.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -119.979565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.979565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.979565 (E_RNA) where: Base-Base interactions energy: -52.139 where: short stacking energy: -47.763 Base-Backbone interact. energy: 1.580 local terms energy: -69.420077 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -7.821 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: 1, replica: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -346.812325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.812325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.812325 (E_RNA) where: Base-Base interactions energy: -235.084 where: short stacking energy: -108.942 Base-Backbone interact. energy: -0.047 local terms energy: -111.681341 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -29.982 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: 2, replica: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -338.096802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.096802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.096802 (E_RNA) where: Base-Base interactions energy: -228.017 where: short stacking energy: -106.243 Base-Backbone interact. energy: -1.352 local terms energy: -108.727756 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -31.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -284.692709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.692709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.692709 (E_RNA) where: Base-Base interactions energy: -195.508 where: short stacking energy: -87.553 Base-Backbone interact. energy: -0.036 local terms energy: -89.148157 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -18.309 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -18.774 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: 3 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -311.506418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.506418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.506418 (E_RNA) where: Base-Base interactions energy: -199.627 where: short stacking energy: -98.684 Base-Backbone interact. energy: -1.121 local terms energy: -110.758642 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -29.563 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: 9 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -271.245960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.245960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.245960 (E_RNA) where: Base-Base interactions energy: -171.789 where: short stacking energy: -93.250 Base-Backbone interact. energy: -0.842 local terms energy: -98.614778 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -27.702 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: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -184.200623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.200623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.200623 (E_RNA) where: Base-Base interactions energy: -108.387 where: short stacking energy: -59.079 Base-Backbone interact. energy: -0.870 local terms energy: -74.943474 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -8.243 tors. eta vs tors. theta energy: -11.050 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: 1 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -122.696772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.696772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.696772 (E_RNA) where: Base-Base interactions energy: -43.601 where: short stacking energy: -40.689 Base-Backbone interact. energy: -0.365 local terms energy: -78.730433 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -2.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -136.416808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.416808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.416808 (E_RNA) where: Base-Base interactions energy: -59.539 where: short stacking energy: -59.539 Base-Backbone interact. energy: -0.064 local terms energy: -76.814169 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -18.952 flat angles P-C4'-P energy: -8.530 tors. eta vs tors. theta energy: -11.917 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: 9, replica: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -110.623738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.623738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.623738 (E_RNA) where: Base-Base interactions energy: -48.310 where: short stacking energy: -47.643 Base-Backbone interact. energy: -0.802 local terms energy: -61.511736 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -13.158 flat angles C4'-P-C4' energy: -11.436 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -7.772 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: 10, replica: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -113.541071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.541071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.541071 (E_RNA) where: Base-Base interactions energy: -39.085 where: short stacking energy: -37.528 Base-Backbone interact. energy: -0.305 local terms energy: -74.151429 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -6.633 tors. eta vs tors. theta energy: -10.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -353.063474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.063474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.063474 (E_RNA) where: Base-Base interactions energy: -235.288 where: short stacking energy: -117.304 Base-Backbone interact. energy: -0.054 local terms energy: -117.721590 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -34.131 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: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -347.966348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.966348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.966348 (E_RNA) where: Base-Base interactions energy: -238.070 where: short stacking energy: -103.681 Base-Backbone interact. energy: -1.006 local terms energy: -108.889700 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -18.786 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -32.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -291.996734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.996734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.996734 (E_RNA) where: Base-Base interactions energy: -192.846 where: short stacking energy: -99.692 Base-Backbone interact. energy: -0.553 local terms energy: -98.598168 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -23.657 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: 3 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -305.395174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.395174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.395174 (E_RNA) where: Base-Base interactions energy: -194.608 where: short stacking energy: -94.732 Base-Backbone interact. energy: -0.416 local terms energy: -110.371120 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -18.972 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -28.813 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: 5, replica: 9 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -257.305855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.305855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.305855 (E_RNA) where: Base-Base interactions energy: -164.481 where: short stacking energy: -92.457 Base-Backbone interact. energy: -0.742 local terms energy: -92.082725 where: bonds (distance) C4'-P energy: -13.889 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -29.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -208.743573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.743573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.743573 (E_RNA) where: Base-Base interactions energy: -117.296 where: short stacking energy: -66.032 Base-Backbone interact. energy: -0.296 local terms energy: -91.151617 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -11.495 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: 1 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -160.025082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.025082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.025082 (E_RNA) where: Base-Base interactions energy: -84.610 where: short stacking energy: -57.232 Base-Backbone interact. energy: -0.270 local terms energy: -75.144304 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -9.833 tors. eta vs tors. theta energy: -5.907 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: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -122.733206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.733206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.733206 (E_RNA) where: Base-Base interactions energy: -42.853 where: short stacking energy: -42.853 Base-Backbone interact. energy: -0.084 local terms energy: -79.795524 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -4.141 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: 9, replica: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -121.594725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.594725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.594725 (E_RNA) where: Base-Base interactions energy: -50.115 where: short stacking energy: -35.789 Base-Backbone interact. energy: -0.514 local terms energy: -70.965331 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -9.814 flat angles P-C4'-P energy: -6.594 tors. eta vs tors. theta energy: -15.162 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: 10, replica: 8 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -117.108657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.108657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.108657 (E_RNA) where: Base-Base interactions energy: -50.914 where: short stacking energy: -50.914 Base-Backbone interact. energy: 0.097 local terms energy: -66.291545 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -14.016 flat angles P-C4'-P energy: -8.734 tors. eta vs tors. theta energy: -5.443 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: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -341.357875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.357875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.357875 (E_RNA) where: Base-Base interactions energy: -231.886 where: short stacking energy: -105.212 Base-Backbone interact. energy: -0.041 local terms energy: -109.430331 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -30.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -347.699089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.699089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.699089 (E_RNA) where: Base-Base interactions energy: -242.461 where: short stacking energy: -111.597 Base-Backbone interact. energy: -0.183 local terms energy: -105.055096 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -18.511 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -30.525 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: 3, replica: 3 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -315.818283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.818283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.818283 (E_RNA) where: Base-Base interactions energy: -201.252 where: short stacking energy: -97.347 Base-Backbone interact. energy: -0.142 local terms energy: -114.424566 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -31.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -297.723490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.723490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.723490 (E_RNA) where: Base-Base interactions energy: -196.040 where: short stacking energy: -104.402 Base-Backbone interact. energy: -0.313 local terms energy: -101.370370 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -16.788 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: 5, replica: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -249.191659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.191659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.191659 (E_RNA) where: Base-Base interactions energy: -147.757 where: short stacking energy: -83.072 Base-Backbone interact. energy: -0.333 local terms energy: -101.102004 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -21.374 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: 6, replica: 2 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -207.145169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.145169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.145169 (E_RNA) where: Base-Base interactions energy: -118.826 where: short stacking energy: -75.405 Base-Backbone interact. energy: 0.733 local terms energy: -89.052042 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -16.556 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -19.205 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: 7, replica: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -151.465665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.465665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.465665 (E_RNA) where: Base-Base interactions energy: -76.735 where: short stacking energy: -46.720 Base-Backbone interact. energy: -1.500 local terms energy: -73.230585 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -8.060 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: 8, replica: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -131.226825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.226825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.226825 (E_RNA) where: Base-Base interactions energy: -54.944 where: short stacking energy: -52.237 Base-Backbone interact. energy: -0.139 local terms energy: -76.143934 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -2.784 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: 9, replica: 8 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -117.000155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.000155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.000155 (E_RNA) where: Base-Base interactions energy: -51.765 where: short stacking energy: -40.034 Base-Backbone interact. energy: -0.351 local terms energy: -64.884469 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -14.984 flat angles P-C4'-P energy: -10.946 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: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -104.305049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.305049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.305049 (E_RNA) where: Base-Base interactions energy: -38.707 where: short stacking energy: -38.280 Base-Backbone interact. energy: -0.281 local terms energy: -65.316753 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -8.496 tors. eta vs tors. theta energy: 0.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -336.214603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.214603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.214603 (E_RNA) where: Base-Base interactions energy: -220.258 where: short stacking energy: -98.473 Base-Backbone interact. energy: -0.003 local terms energy: -115.953940 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -33.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -338.246565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.246565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.246565 (E_RNA) where: Base-Base interactions energy: -227.988 where: short stacking energy: -103.091 Base-Backbone interact. energy: 0.064 local terms energy: -110.322736 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -30.184 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: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -313.431499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.431499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.431499 (E_RNA) where: Base-Base interactions energy: -206.817 where: short stacking energy: -101.218 Base-Backbone interact. energy: -0.007 local terms energy: -106.607845 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -34.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -296.392368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.392368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.392368 (E_RNA) where: Base-Base interactions energy: -195.389 where: short stacking energy: -94.232 Base-Backbone interact. energy: -0.299 local terms energy: -100.703938 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -27.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -274.932888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.932888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.932888 (E_RNA) where: Base-Base interactions energy: -183.476 where: short stacking energy: -86.040 Base-Backbone interact. energy: -0.127 local terms energy: -91.329213 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -7.980 tors. eta vs tors. theta energy: -19.786 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: 1 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -141.824938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.824938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.824938 (E_RNA) where: Base-Base interactions energy: -59.433 where: short stacking energy: -55.200 Base-Backbone interact. energy: -0.398 local terms energy: -81.994026 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -10.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -201.513367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.513367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.513367 (E_RNA) where: Base-Base interactions energy: -119.657 where: short stacking energy: -64.281 Base-Backbone interact. energy: -0.813 local terms energy: -81.043176 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -14.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -128.327717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.327717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.327717 (E_RNA) where: Base-Base interactions energy: -53.569 where: short stacking energy: -44.844 Base-Backbone interact. energy: -0.117 local terms energy: -74.641630 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -15.181 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -5.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -113.888740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.888740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.888740 (E_RNA) where: Base-Base interactions energy: -48.150 where: short stacking energy: -32.315 Base-Backbone interact. energy: 1.366 local terms energy: -67.104843 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -5.893 tors. eta vs tors. theta energy: -2.917 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: 10, replica: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -116.965673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.965673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.965673 (E_RNA) where: Base-Base interactions energy: -42.695 where: short stacking energy: -42.573 Base-Backbone interact. energy: -0.105 local terms energy: -74.165687 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -3.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -345.783828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.783828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.783828 (E_RNA) where: Base-Base interactions energy: -229.690 where: short stacking energy: -105.628 Base-Backbone interact. energy: -2.690 local terms energy: -113.404415 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -31.073 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: 2, replica: 10 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -340.484646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.484646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.484646 (E_RNA) where: Base-Base interactions energy: -232.782 where: short stacking energy: -103.914 Base-Backbone interact. energy: -0.251 local terms energy: -107.451212 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -32.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -311.510670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.510670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.510670 (E_RNA) where: Base-Base interactions energy: -209.444 where: short stacking energy: -102.923 Base-Backbone interact. energy: -0.033 local terms energy: -102.033270 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -29.974 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: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -296.625471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.625471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.625471 (E_RNA) where: Base-Base interactions energy: -197.393 where: short stacking energy: -100.148 Base-Backbone interact. energy: -0.716 local terms energy: -98.516225 where: bonds (distance) C4'-P energy: -14.229 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -27.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -259.404560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.404560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.404560 (E_RNA) where: Base-Base interactions energy: -159.602 where: short stacking energy: -92.186 Base-Backbone interact. energy: 0.632 local terms energy: -100.434080 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -18.753 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -28.794 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: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -134.074329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.074329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.074329 (E_RNA) where: Base-Base interactions energy: -64.654 where: short stacking energy: -44.457 Base-Backbone interact. energy: -0.294 local terms energy: -69.126588 where: bonds (distance) C4'-P energy: -11.974 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -15.255 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -9.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -186.015340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.015340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.015340 (E_RNA) where: Base-Base interactions energy: -109.317 where: short stacking energy: -67.042 Base-Backbone interact. energy: -0.221 local terms energy: -76.477875 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: -13.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -133.935897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.935897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.935897 (E_RNA) where: Base-Base interactions energy: -60.081 where: short stacking energy: -54.901 Base-Backbone interact. energy: -0.027 local terms energy: -73.827740 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -19.692 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -7.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -114.779349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.779349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.779349 (E_RNA) where: Base-Base interactions energy: -36.942 where: short stacking energy: -35.826 Base-Backbone interact. energy: -0.236 local terms energy: -77.601681 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -0.045 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: 10, replica: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -106.714624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.714624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.714624 (E_RNA) where: Base-Base interactions energy: -36.172 where: short stacking energy: -34.027 Base-Backbone interact. energy: -1.292 local terms energy: -69.250172 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -21.875 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: -3.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -352.379930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.379930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.379930 (E_RNA) where: Base-Base interactions energy: -237.655 where: short stacking energy: -111.080 Base-Backbone interact. energy: -0.593 local terms energy: -114.131983 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -20.401 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -32.018 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: 393 Temperature: 0.950000 Total energy: -317.508912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.508912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.508912 (E_RNA) where: Base-Base interactions energy: -213.760 where: short stacking energy: -101.448 Base-Backbone interact. energy: -0.013 local terms energy: -103.736471 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -19.617 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -27.287 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: 10 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -320.322951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.322951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.322951 (E_RNA) where: Base-Base interactions energy: -216.259 where: short stacking energy: -101.946 Base-Backbone interact. energy: -0.158 local terms energy: -103.906400 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -26.185 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: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -313.723415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.723415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.723415 (E_RNA) where: Base-Base interactions energy: -202.414 where: short stacking energy: -96.752 Base-Backbone interact. energy: -0.771 local terms energy: -110.537931 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -18.972 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -31.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -249.987174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.987174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.987174 (E_RNA) where: Base-Base interactions energy: -161.993 where: short stacking energy: -93.866 Base-Backbone interact. energy: -0.118 local terms energy: -87.877126 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -18.370 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -20.887 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: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -204.843031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.843031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.843031 (E_RNA) where: Base-Base interactions energy: -117.920 where: short stacking energy: -70.255 Base-Backbone interact. energy: -0.211 local terms energy: -86.711174 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -14.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -152.065160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.065160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.065160 (E_RNA) where: Base-Base interactions energy: -74.517 where: short stacking energy: -53.580 Base-Backbone interact. energy: -0.452 local terms energy: -77.096193 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -13.535 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -9.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -130.702609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.702609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.702609 (E_RNA) where: Base-Base interactions energy: -58.455 where: short stacking energy: -52.079 Base-Backbone interact. energy: -0.204 local terms energy: -72.043786 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -17.154 flat angles P-C4'-P energy: -9.367 tors. eta vs tors. theta energy: -6.321 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: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -108.966839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.966839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.966839 (E_RNA) where: Base-Base interactions energy: -45.958 where: short stacking energy: -39.569 Base-Backbone interact. energy: -0.123 local terms energy: -62.885913 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -13.938 flat angles P-C4'-P energy: -10.767 tors. eta vs tors. theta energy: -3.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -107.094217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.094217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.094217 (E_RNA) where: Base-Base interactions energy: -34.577 where: short stacking energy: -34.577 Base-Backbone interact. energy: -0.172 local terms energy: -72.345144 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -3.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -346.735255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.735255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.735255 (E_RNA) where: Base-Base interactions energy: -228.520 where: short stacking energy: -110.053 Base-Backbone interact. energy: -1.471 local terms energy: -116.744599 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -19.333 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -33.918 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: 2, replica: 3 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -325.984418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.984418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.984418 (E_RNA) where: Base-Base interactions energy: -217.089 where: short stacking energy: -104.316 Base-Backbone interact. energy: -0.075 local terms energy: -108.820752 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -29.836 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: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -308.531172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.531172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.531172 (E_RNA) where: Base-Base interactions energy: -202.698 where: short stacking energy: -107.557 Base-Backbone interact. energy: -0.789 local terms energy: -105.044472 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -33.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -316.505633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.505633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.505633 (E_RNA) where: Base-Base interactions energy: -216.608 where: short stacking energy: -101.239 Base-Backbone interact. energy: -0.372 local terms energy: -99.526158 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -16.120 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -14.372 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: 5, replica: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -221.953873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.953873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.953873 (E_RNA) where: Base-Base interactions energy: -125.807 where: short stacking energy: -75.929 Base-Backbone interact. energy: 0.343 local terms energy: -96.489036 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -17.124 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: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -234.802732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.802732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.802732 (E_RNA) where: Base-Base interactions energy: -140.399 where: short stacking energy: -84.114 Base-Backbone interact. energy: -0.459 local terms energy: -93.944191 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -21.693 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: 7, replica: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -119.169555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.169555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.169555 (E_RNA) where: Base-Base interactions energy: -46.221 where: short stacking energy: -45.950 Base-Backbone interact. energy: -0.222 local terms energy: -72.726735 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -7.094 tors. eta vs tors. theta energy: -5.220 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: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -132.133004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.133004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.133004 (E_RNA) where: Base-Base interactions energy: -62.390 where: short stacking energy: -57.109 Base-Backbone interact. energy: -0.256 local terms energy: -69.486850 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -11.578 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -9.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -107.578111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.578111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.578111 (E_RNA) where: Base-Base interactions energy: -41.432 where: short stacking energy: -41.432 Base-Backbone interact. energy: -1.432 local terms energy: -64.713695 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -1.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -105.220672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.220672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.220672 (E_RNA) where: Base-Base interactions energy: -37.208 where: short stacking energy: -28.799 Base-Backbone interact. energy: -0.785 local terms energy: -67.228141 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -9.806 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -0.017 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: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -346.934269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.934269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.934269 (E_RNA) where: Base-Base interactions energy: -239.182 where: short stacking energy: -103.461 Base-Backbone interact. energy: -0.011 local terms energy: -107.741879 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -30.956 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: 2, replica: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -324.861788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.861788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.861788 (E_RNA) where: Base-Base interactions energy: -217.542 where: short stacking energy: -110.481 Base-Backbone interact. energy: -0.408 local terms energy: -106.911383 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -31.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -310.556724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.556724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.556724 (E_RNA) where: Base-Base interactions energy: -203.555 where: short stacking energy: -110.622 Base-Backbone interact. energy: -0.020 local terms energy: -106.981920 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -31.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -332.490940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.490940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.490940 (E_RNA) where: Base-Base interactions energy: -221.199 where: short stacking energy: -97.511 Base-Backbone interact. energy: -0.767 local terms energy: -110.524627 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -21.923 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -29.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -223.217212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.217212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.217212 (E_RNA) where: Base-Base interactions energy: -135.423 where: short stacking energy: -83.135 Base-Backbone interact. energy: -0.014 local terms energy: -87.779940 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -19.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -247.016820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.016820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.016820 (E_RNA) where: Base-Base interactions energy: -153.956 where: short stacking energy: -79.567 Base-Backbone interact. energy: -0.437 local terms energy: -92.622982 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -16.251 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: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -136.145717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.145717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.145717 (E_RNA) where: Base-Base interactions energy: -71.135 where: short stacking energy: -46.953 Base-Backbone interact. energy: -1.280 local terms energy: -63.730551 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -15.618 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -8.115 tors. eta vs tors. theta energy: -4.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -118.592721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.592721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.592721 (E_RNA) where: Base-Base interactions energy: -51.542 where: short stacking energy: -49.544 Base-Backbone interact. energy: -0.218 local terms energy: -66.832298 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -15.862 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -4.900 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: 9, replica: 1 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -104.718667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.718667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.718667 (E_RNA) where: Base-Base interactions energy: -44.352 where: short stacking energy: -42.268 Base-Backbone interact. energy: -0.560 local terms energy: -59.805967 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -5.945 tors. eta vs tors. theta energy: -2.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -142.133303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.133303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.133303 (E_RNA) where: Base-Base interactions energy: -73.938 where: short stacking energy: -50.226 Base-Backbone interact. energy: -0.242 local terms energy: -67.953336 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -16.801 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -1.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -349.865006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.865006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.865006 (E_RNA) where: Base-Base interactions energy: -240.807 where: short stacking energy: -112.904 Base-Backbone interact. energy: -1.383 local terms energy: -107.675098 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -33.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -325.985525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.985525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.985525 (E_RNA) where: Base-Base interactions energy: -216.376 where: short stacking energy: -101.248 Base-Backbone interact. energy: -0.126 local terms energy: -109.483879 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -18.296 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: 3, replica: 10 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -323.406978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.406978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.406978 (E_RNA) where: Base-Base interactions energy: -214.664 where: short stacking energy: -111.590 Base-Backbone interact. energy: -0.001 local terms energy: -108.741963 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -21.687 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -33.237 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: 6 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -294.536517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.536517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.536517 (E_RNA) where: Base-Base interactions energy: -193.705 where: short stacking energy: -84.472 Base-Backbone interact. energy: -0.187 local terms energy: -100.643665 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -18.116 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -30.407 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: 396 Temperature: 1.100000 Total energy: -279.520261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.520261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.520261 (E_RNA) where: Base-Base interactions energy: -181.181 where: short stacking energy: -80.960 Base-Backbone interact. energy: -0.851 local terms energy: -97.488722 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -21.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -192.739352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.739352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.739352 (E_RNA) where: Base-Base interactions energy: -104.730 where: short stacking energy: -58.623 Base-Backbone interact. energy: -0.079 local terms energy: -87.931008 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -19.434 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -12.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -128.724490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.724490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.724490 (E_RNA) where: Base-Base interactions energy: -60.406 where: short stacking energy: -57.215 Base-Backbone interact. energy: -0.420 local terms energy: -67.898624 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -14.344 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -8.956 tors. eta vs tors. theta energy: -7.442 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: 8, replica: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -123.516721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.516721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.516721 (E_RNA) where: Base-Base interactions energy: -57.269 where: short stacking energy: -51.048 Base-Backbone interact. energy: -0.724 local terms energy: -65.523760 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -13.952 flat angles C4'-P-C4' energy: -12.831 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -9.289 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: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -115.109147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.109147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.109147 (E_RNA) where: Base-Base interactions energy: -54.031 where: short stacking energy: -49.744 Base-Backbone interact. energy: -0.269 local terms energy: -60.808901 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -10.059 flat angles C4'-P-C4' energy: -15.699 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -2.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -112.748349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.748349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.748349 (E_RNA) where: Base-Base interactions energy: -39.001 where: short stacking energy: -37.376 Base-Backbone interact. energy: 5.516 local terms energy: -79.263506 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -4.933 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: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -348.905085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.905085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.905085 (E_RNA) where: Base-Base interactions energy: -235.370 where: short stacking energy: -106.046 Base-Backbone interact. energy: -1.498 local terms energy: -112.036389 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -34.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -335.617760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.617760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.617760 (E_RNA) where: Base-Base interactions energy: -222.939 where: short stacking energy: -102.315 Base-Backbone interact. energy: -0.015 local terms energy: -112.663287 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -31.570 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: 397 Temperature: 1.000000 Total energy: -317.264370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.264370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.264370 (E_RNA) where: Base-Base interactions energy: -208.405 where: short stacking energy: -105.028 Base-Backbone interact. energy: -0.238 local terms energy: -108.620911 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -33.311 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: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -278.877065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.877065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.877065 (E_RNA) where: Base-Base interactions energy: -182.324 where: short stacking energy: -83.231 Base-Backbone interact. energy: -1.102 local terms energy: -95.451474 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -21.935 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: 5, replica: 6 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -285.392617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.392617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.392617 (E_RNA) where: Base-Base interactions energy: -185.986 where: short stacking energy: -88.652 Base-Backbone interact. energy: -0.339 local terms energy: -99.068210 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -18.153 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -28.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -191.817157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.817157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.817157 (E_RNA) where: Base-Base interactions energy: -110.143 where: short stacking energy: -60.626 Base-Backbone interact. energy: -0.234 local terms energy: -81.440190 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -9.246 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: 7 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -131.764500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.764500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.764500 (E_RNA) where: Base-Base interactions energy: -59.517 where: short stacking energy: -54.384 Base-Backbone interact. energy: -0.285 local terms energy: -71.962278 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -12.114 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -8.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -108.034355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.034355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.034355 (E_RNA) where: Base-Base interactions energy: -42.991 where: short stacking energy: -42.631 Base-Backbone interact. energy: -0.431 local terms energy: -64.612850 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -14.757 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: 0.904 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: 5 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -121.183471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.183471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.183471 (E_RNA) where: Base-Base interactions energy: -59.744 where: short stacking energy: -51.751 Base-Backbone interact. energy: -0.133 local terms energy: -61.306421 where: bonds (distance) C4'-P energy: -12.577 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -15.633 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -4.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -113.272533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.272533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.272533 (E_RNA) where: Base-Base interactions energy: -52.187 where: short stacking energy: -47.019 Base-Backbone interact. energy: -0.170 local terms energy: -60.915253 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -13.163 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -4.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -357.295403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.295403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.295403 (E_RNA) where: Base-Base interactions energy: -237.488 where: short stacking energy: -114.514 Base-Backbone interact. energy: -1.444 local terms energy: -118.363628 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -33.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -339.269885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.269885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.269885 (E_RNA) where: Base-Base interactions energy: -231.161 where: short stacking energy: -105.291 Base-Backbone interact. energy: -1.315 local terms energy: -106.793828 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -19.319 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -29.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -321.644873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.644873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.644873 (E_RNA) where: Base-Base interactions energy: -213.041 where: short stacking energy: -107.048 Base-Backbone interact. energy: -0.398 local terms energy: -108.205886 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -10.136 tors. eta vs tors. theta energy: -29.869 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: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -272.979926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.979926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.979926 (E_RNA) where: Base-Base interactions energy: -176.558 where: short stacking energy: -83.743 Base-Backbone interact. energy: -2.217 local terms energy: -94.204704 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -15.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -284.574117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.574117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.574117 (E_RNA) where: Base-Base interactions energy: -180.502 where: short stacking energy: -85.341 Base-Backbone interact. energy: -0.006 local terms energy: -104.066130 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -23.348 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: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -205.046710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.046710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.046710 (E_RNA) where: Base-Base interactions energy: -119.303 where: short stacking energy: -69.216 Base-Backbone interact. energy: -0.434 local terms energy: -85.309274 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -14.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -134.556316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.556316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.556316 (E_RNA) where: Base-Base interactions energy: -60.962 where: short stacking energy: -59.754 Base-Backbone interact. energy: 0.086 local terms energy: -73.679700 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -9.525 tors. eta vs tors. theta energy: -8.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -125.180824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.180824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.180824 (E_RNA) where: Base-Base interactions energy: -49.801 where: short stacking energy: -49.801 Base-Backbone interact. energy: -0.449 local terms energy: -74.931253 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -14.207 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -10.761 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: 9, replica: 1 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -111.981434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.981434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.981434 (E_RNA) where: Base-Base interactions energy: -50.223 where: short stacking energy: -38.656 Base-Backbone interact. energy: -0.047 local terms energy: -61.710707 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -16.086 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -1.823 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: 10, replica: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -115.519885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.519885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.519885 (E_RNA) where: Base-Base interactions energy: -38.784 where: short stacking energy: -38.784 Base-Backbone interact. energy: -0.075 local terms energy: -76.661248 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -8.205 tors. eta vs tors. theta energy: -11.373 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: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -340.524999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.524999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.524999 (E_RNA) where: Base-Base interactions energy: -226.770 where: short stacking energy: -110.179 Base-Backbone interact. energy: -0.597 local terms energy: -113.158064 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -30.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -340.065246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.065246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.065246 (E_RNA) where: Base-Base interactions energy: -228.498 where: short stacking energy: -104.043 Base-Backbone interact. energy: -0.013 local terms energy: -111.553979 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -32.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -332.798200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.798200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.798200 (E_RNA) where: Base-Base interactions energy: -221.273 where: short stacking energy: -108.640 Base-Backbone interact. energy: -0.305 local terms energy: -111.220060 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -30.530 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: 6 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -293.478339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.478339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.478339 (E_RNA) where: Base-Base interactions energy: -183.988 where: short stacking energy: -92.051 Base-Backbone interact. energy: -0.469 local terms energy: -109.021210 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -29.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -261.187632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.187632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.187632 (E_RNA) where: Base-Base interactions energy: -170.984 where: short stacking energy: -79.386 Base-Backbone interact. energy: -1.272 local terms energy: -88.932469 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -18.667 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: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -210.271568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.271568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.271568 (E_RNA) where: Base-Base interactions energy: -128.349 where: short stacking energy: -79.343 Base-Backbone interact. energy: -0.289 local terms energy: -81.633774 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -20.603 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -16.410 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: 7 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -147.320299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.320299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.320299 (E_RNA) where: Base-Base interactions energy: -60.854 where: short stacking energy: -57.458 Base-Backbone interact. energy: -0.259 local terms energy: -86.207977 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -13.342 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: 8, replica: 1 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -137.071215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.071215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.071215 (E_RNA) where: Base-Base interactions energy: -53.827 where: short stacking energy: -53.827 Base-Backbone interact. energy: -0.069 local terms energy: -83.175370 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -10.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -118.147867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.147867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.147867 (E_RNA) where: Base-Base interactions energy: -47.518 where: short stacking energy: -47.518 Base-Backbone interact. energy: -0.066 local terms energy: -70.563466 where: bonds (distance) C4'-P energy: -13.522 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -6.689 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: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -113.539330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.539330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.539330 (E_RNA) where: Base-Base interactions energy: -42.970 where: short stacking energy: -40.282 Base-Backbone interact. energy: -2.679 local terms energy: -67.890050 where: bonds (distance) C4'-P energy: -12.852 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -14.889 flat angles P-C4'-P energy: -14.389 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: 1, replica: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -337.213388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.213388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.213388 (E_RNA) where: Base-Base interactions energy: -227.898 where: short stacking energy: -106.860 Base-Backbone interact. energy: -0.331 local terms energy: -108.983994 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -28.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -349.576587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.576587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.576587 (E_RNA) where: Base-Base interactions energy: -239.138 where: short stacking energy: -113.705 Base-Backbone interact. energy: -0.530 local terms energy: -109.909178 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -16.631 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -32.224 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: 3, replica: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -296.675219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.675219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.675219 (E_RNA) where: Base-Base interactions energy: -193.265 where: short stacking energy: -97.483 Base-Backbone interact. energy: -0.331 local terms energy: -103.078782 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -18.893 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -29.185 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: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -295.940021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.940021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.940021 (E_RNA) where: Base-Base interactions energy: -192.909 where: short stacking energy: -88.009 Base-Backbone interact. energy: -0.718 local terms energy: -102.313383 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -26.393 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: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -267.876003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.876003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.876003 (E_RNA) where: Base-Base interactions energy: -170.877 where: short stacking energy: -93.121 Base-Backbone interact. energy: -0.109 local terms energy: -96.889424 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: -25.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -194.912275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.912275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.912275 (E_RNA) where: Base-Base interactions energy: -110.402 where: short stacking energy: -66.012 Base-Backbone interact. energy: -0.611 local terms energy: -83.899297 where: bonds (distance) C4'-P energy: -13.739 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -19.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -127.609011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.609011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.609011 (E_RNA) where: Base-Base interactions energy: -54.396 where: short stacking energy: -32.480 Base-Backbone interact. energy: 0.401 local terms energy: -73.614235 where: bonds (distance) C4'-P energy: -12.029 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -7.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -115.083332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.083332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.083332 (E_RNA) where: Base-Base interactions energy: -47.753 where: short stacking energy: -44.917 Base-Backbone interact. energy: -0.259 local terms energy: -67.071754 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: -2.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -103.899001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.899001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.899001 (E_RNA) where: Base-Base interactions energy: -31.501 where: short stacking energy: -30.802 Base-Backbone interact. energy: -0.233 local terms energy: -72.165083 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -18.141 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -2.853 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: 10, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -110.769531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.769531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.769531 (E_RNA) where: Base-Base interactions energy: -30.560 where: short stacking energy: -28.318 Base-Backbone interact. energy: -0.351 local terms energy: -79.859232 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -8.301 tors. eta vs tors. theta energy: -4.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -344.378971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.378971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.378971 (E_RNA) where: Base-Base interactions energy: -228.871 where: short stacking energy: -105.029 Base-Backbone interact. energy: -1.042 local terms energy: -114.466256 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -27.081 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: 2, replica: 10 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -345.979693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.979693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.979693 (E_RNA) where: Base-Base interactions energy: -238.180 where: short stacking energy: -105.289 Base-Backbone interact. energy: -0.493 local terms energy: -107.306498 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -19.990 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -33.045 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: 3, replica: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -301.183762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.183762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.183762 (E_RNA) where: Base-Base interactions energy: -193.031 where: short stacking energy: -101.180 Base-Backbone interact. energy: -0.758 local terms energy: -107.394584 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -29.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -285.566913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.566913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.566913 (E_RNA) where: Base-Base interactions energy: -179.193 where: short stacking energy: -102.715 Base-Backbone interact. energy: -2.843 local terms energy: -103.530164 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -28.750 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: 5, replica: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -294.313025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.313025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.313025 (E_RNA) where: Base-Base interactions energy: -195.834 where: short stacking energy: -93.768 Base-Backbone interact. energy: -0.018 local terms energy: -98.461921 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -15.457 flat angles C4'-P-C4' energy: -21.151 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -28.847 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: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -203.039497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.039497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.039497 (E_RNA) where: Base-Base interactions energy: -121.498 where: short stacking energy: -73.888 Base-Backbone interact. energy: -0.253 local terms energy: -81.289031 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -14.582 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -15.387 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: 1 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -142.763871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.763871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.763871 (E_RNA) where: Base-Base interactions energy: -52.562 where: short stacking energy: -50.282 Base-Backbone interact. energy: -0.727 local terms energy: -89.474196 where: bonds (distance) C4'-P energy: -13.206 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -14.890 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: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -122.341318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.341318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.341318 (E_RNA) where: Base-Base interactions energy: -49.545 where: short stacking energy: -45.496 Base-Backbone interact. energy: -0.818 local terms energy: -71.977804 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -4.588 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: 7 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -109.684545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.684545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.684545 (E_RNA) where: Base-Base interactions energy: -52.622 where: short stacking energy: -48.756 Base-Backbone interact. energy: -0.168 local terms energy: -56.894210 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -8.740 flat angles P-C4'-P energy: -8.843 tors. eta vs tors. theta energy: -4.884 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: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -108.897881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.897881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.897881 (E_RNA) where: Base-Base interactions energy: -37.690 where: short stacking energy: -38.290 Base-Backbone interact. energy: -0.010 local terms energy: -71.197262 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -15.365 flat angles C4'-P-C4' energy: -15.985 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -6.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -345.220062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.220062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.220062 (E_RNA) where: Base-Base interactions energy: -231.285 where: short stacking energy: -109.027 Base-Backbone interact. energy: -1.182 local terms energy: -112.753369 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -34.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -340.894807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.894807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.894807 (E_RNA) where: Base-Base interactions energy: -234.298 where: short stacking energy: -110.841 Base-Backbone interact. energy: -0.570 local terms energy: -106.026409 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -33.721 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: 3, replica: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -281.797471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.797471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.797471 (E_RNA) where: Base-Base interactions energy: -178.089 where: short stacking energy: -93.572 Base-Backbone interact. energy: -0.731 local terms energy: -102.978209 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -23.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -309.189058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.189058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.189058 (E_RNA) where: Base-Base interactions energy: -201.707 where: short stacking energy: -98.768 Base-Backbone interact. energy: -0.803 local terms energy: -106.678688 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -27.628 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: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -299.285411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.285411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.285411 (E_RNA) where: Base-Base interactions energy: -207.351 where: short stacking energy: -108.979 Base-Backbone interact. energy: -0.043 local terms energy: -91.891874 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -13.728 flat angles C4'-P-C4' energy: -16.488 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -28.407 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: 6, replica: 2 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -197.894415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.894415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.894415 (E_RNA) where: Base-Base interactions energy: -121.709 where: short stacking energy: -74.316 Base-Backbone interact. energy: -1.223 local terms energy: -74.962317 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -16.025 flat angles C4'-P-C4' energy: -15.311 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -14.050 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: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -131.976232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.976232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.976232 (E_RNA) where: Base-Base interactions energy: -54.093 where: short stacking energy: -54.493 Base-Backbone interact. energy: -0.044 local terms energy: -77.838949 where: bonds (distance) C4'-P energy: -12.591 bonds (distance) P-C4' energy: -17.404 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -15.659 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: 8, replica: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -110.971139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.971139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.971139 (E_RNA) where: Base-Base interactions energy: -39.783 where: short stacking energy: -40.883 Base-Backbone interact. energy: -2.108 local terms energy: -69.079216 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -1.934 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: 9, replica: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -110.301807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.301807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.301807 (E_RNA) where: Base-Base interactions energy: -50.823 where: short stacking energy: -36.088 Base-Backbone interact. energy: -0.471 local terms energy: -59.007616 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -14.973 flat angles P-C4'-P energy: -4.050 tors. eta vs tors. theta energy: 1.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -99.373276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.373276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.373276 (E_RNA) where: Base-Base interactions energy: -35.446 where: short stacking energy: -23.388 Base-Backbone interact. energy: -0.372 local terms energy: -63.555596 where: bonds (distance) C4'-P energy: -12.819 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -18.128 flat angles P-C4'-P energy: -15.792 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: 1, replica: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -348.808157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.808157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.808157 (E_RNA) where: Base-Base interactions energy: -238.969 where: short stacking energy: -105.831 Base-Backbone interact. energy: -0.595 local terms energy: -109.244464 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -32.210 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: 10 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -344.195093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.195093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.195093 (E_RNA) where: Base-Base interactions energy: -227.788 where: short stacking energy: -95.972 Base-Backbone interact. energy: -0.128 local terms energy: -116.279016 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -28.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -296.590691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.590691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.590691 (E_RNA) where: Base-Base interactions energy: -186.869 where: short stacking energy: -96.214 Base-Backbone interact. energy: -2.059 local terms energy: -107.662885 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -25.678 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: 4, replica: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -309.134432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.134432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.134432 (E_RNA) where: Base-Base interactions energy: -198.648 where: short stacking energy: -100.149 Base-Backbone interact. energy: -1.141 local terms energy: -109.345532 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -29.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -307.264072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.264072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.264072 (E_RNA) where: Base-Base interactions energy: -201.732 where: short stacking energy: -95.631 Base-Backbone interact. energy: -0.932 local terms energy: -104.600870 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -31.164 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: 2 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -183.038403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.038403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.038403 (E_RNA) where: Base-Base interactions energy: -105.478 where: short stacking energy: -69.679 Base-Backbone interact. energy: -0.046 local terms energy: -77.514711 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -13.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -122.915379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.915379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.915379 (E_RNA) where: Base-Base interactions energy: -48.621 where: short stacking energy: -46.278 Base-Backbone interact. energy: -0.166 local terms energy: -74.128921 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -5.442 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: 8, replica: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -112.157934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.157934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.157934 (E_RNA) where: Base-Base interactions energy: -37.661 where: short stacking energy: -32.619 Base-Backbone interact. energy: -0.939 local terms energy: -73.557780 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -14.438 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: 9, replica: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -104.843729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.843729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.843729 (E_RNA) where: Base-Base interactions energy: -38.747 where: short stacking energy: -35.525 Base-Backbone interact. energy: -0.148 local terms energy: -65.949202 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -17.389 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: 0.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -100.183721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.183721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.183721 (E_RNA) where: Base-Base interactions energy: -38.750 where: short stacking energy: -31.280 Base-Backbone interact. energy: -1.133 local terms energy: -60.300453 where: bonds (distance) C4'-P energy: -12.132 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: 4.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -352.789072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.789072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.789072 (E_RNA) where: Base-Base interactions energy: -238.111 where: short stacking energy: -112.539 Base-Backbone interact. energy: -1.144 local terms energy: -113.533999 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -31.152 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: 2, replica: 10 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -338.923985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.923985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.923985 (E_RNA) where: Base-Base interactions energy: -228.576 where: short stacking energy: -114.498 Base-Backbone interact. energy: -0.713 local terms energy: -109.634629 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -33.629 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: 6 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -313.766952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.766952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.766952 (E_RNA) where: Base-Base interactions energy: -201.598 where: short stacking energy: -95.950 Base-Backbone interact. energy: -0.790 local terms energy: -111.378589 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -32.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -290.709431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.709431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.709431 (E_RNA) where: Base-Base interactions energy: -184.501 where: short stacking energy: -104.085 Base-Backbone interact. energy: -0.014 local terms energy: -106.194604 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -31.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -315.379448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.379448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.379448 (E_RNA) where: Base-Base interactions energy: -206.910 where: short stacking energy: -108.129 Base-Backbone interact. energy: -0.003 local terms energy: -108.466842 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -33.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -181.371254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.371254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.371254 (E_RNA) where: Base-Base interactions energy: -102.600 where: short stacking energy: -56.156 Base-Backbone interact. energy: 0.152 local terms energy: -78.923565 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -8.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -144.820276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.820276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.820276 (E_RNA) where: Base-Base interactions energy: -74.498 where: short stacking energy: -53.091 Base-Backbone interact. energy: -0.079 local terms energy: -70.243654 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -7.521 tors. eta vs tors. theta energy: -8.807 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: 8, replica: 8 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -131.236157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.236157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.236157 (E_RNA) where: Base-Base interactions energy: -53.613 where: short stacking energy: -46.485 Base-Backbone interact. energy: -0.870 local terms energy: -76.752585 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -5.932 tors. eta vs tors. theta energy: -8.544 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: 9, replica: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -122.073096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.073096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.073096 (E_RNA) where: Base-Base interactions energy: -50.720 where: short stacking energy: -50.720 Base-Backbone interact. energy: -0.211 local terms energy: -71.141832 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -4.879 tors. eta vs tors. theta energy: -12.009 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: 10, replica: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -108.902822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.902822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.902822 (E_RNA) where: Base-Base interactions energy: -35.794 where: short stacking energy: -34.339 Base-Backbone interact. energy: 2.306 local terms energy: -75.415060 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -4.007 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: 1, replica: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -352.502007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.502007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.502007 (E_RNA) where: Base-Base interactions energy: -238.041 where: short stacking energy: -105.849 Base-Backbone interact. energy: -0.168 local terms energy: -114.292681 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -33.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -347.216865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.216865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.216865 (E_RNA) where: Base-Base interactions energy: -234.092 where: short stacking energy: -102.023 Base-Backbone interact. energy: -2.017 local terms energy: -111.107609 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -33.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -308.501891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.501891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.501891 (E_RNA) where: Base-Base interactions energy: -199.747 where: short stacking energy: -102.877 Base-Backbone interact. energy: -0.003 local terms energy: -108.751102 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -31.309 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: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -307.098896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.098896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.098896 (E_RNA) where: Base-Base interactions energy: -211.463 where: short stacking energy: -104.724 Base-Backbone interact. energy: -0.000 local terms energy: -95.635897 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -10.145 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -32.285 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: 9 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -260.316769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.316769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.316769 (E_RNA) where: Base-Base interactions energy: -163.668 where: short stacking energy: -90.783 Base-Backbone interact. energy: -0.044 local terms energy: -96.604360 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -20.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -184.584902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.584902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.584902 (E_RNA) where: Base-Base interactions energy: -105.027 where: short stacking energy: -66.961 Base-Backbone interact. energy: -0.730 local terms energy: -78.827332 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -13.741 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -12.338 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: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -148.374120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.374120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.374120 (E_RNA) where: Base-Base interactions energy: -79.690 where: short stacking energy: -62.657 Base-Backbone interact. energy: -0.191 local terms energy: -68.493240 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -6.734 tors. eta vs tors. theta energy: -7.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -111.692003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.692003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.692003 (E_RNA) where: Base-Base interactions energy: -46.228 where: short stacking energy: -38.883 Base-Backbone interact. energy: -0.440 local terms energy: -65.023572 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -2.708 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: 9, replica: 8 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -111.240283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.240283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.240283 (E_RNA) where: Base-Base interactions energy: -43.230 where: short stacking energy: -43.230 Base-Backbone interact. energy: -0.127 local terms energy: -67.883709 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -13.049 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -4.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -99.342175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.342175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.342175 (E_RNA) where: Base-Base interactions energy: -41.011 where: short stacking energy: -41.011 Base-Backbone interact. energy: 2.234 local terms energy: -60.564821 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -17.243 flat angles C4'-P-C4' energy: -17.016 flat angles P-C4'-P energy: -7.910 tors. eta vs tors. theta energy: 2.379 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: 1, replica: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -344.085612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.085612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.085612 (E_RNA) where: Base-Base interactions energy: -229.874 where: short stacking energy: -115.427 Base-Backbone interact. energy: 0.217 local terms energy: -114.428838 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -32.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -340.354992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.354992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.354992 (E_RNA) where: Base-Base interactions energy: -234.270 where: short stacking energy: -109.019 Base-Backbone interact. energy: -1.213 local terms energy: -104.872545 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -30.483 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: 406 Temperature: 1.000000 Total energy: -312.651697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.651697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.651697 (E_RNA) where: Base-Base interactions energy: -204.673 where: short stacking energy: -97.084 Base-Backbone interact. energy: -0.046 local terms energy: -107.932913 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -32.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -286.570119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.570119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.570119 (E_RNA) where: Base-Base interactions energy: -181.431 where: short stacking energy: -91.995 Base-Backbone interact. energy: -0.446 local terms energy: -104.692432 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -28.830 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: 5, replica: 9 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -264.208911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.208911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.208911 (E_RNA) where: Base-Base interactions energy: -169.720 where: short stacking energy: -88.483 Base-Backbone interact. energy: -0.649 local terms energy: -93.840362 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -22.030 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: 6, replica: 2 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -197.571192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.571192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.571192 (E_RNA) where: Base-Base interactions energy: -115.129 where: short stacking energy: -66.306 Base-Backbone interact. energy: -0.535 local terms energy: -81.907432 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -11.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -135.286444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.286444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.286444 (E_RNA) where: Base-Base interactions energy: -63.715 where: short stacking energy: -51.291 Base-Backbone interact. energy: -0.040 local terms energy: -71.530928 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -14.976 flat angles C4'-P-C4' energy: -15.575 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -7.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -125.861019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.861019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.861019 (E_RNA) where: Base-Base interactions energy: -54.947 where: short stacking energy: -35.504 Base-Backbone interact. energy: 0.504 local terms energy: -71.418016 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -15.555 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: -3.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -128.954631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.954631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.954631 (E_RNA) where: Base-Base interactions energy: -63.328 where: short stacking energy: -47.483 Base-Backbone interact. energy: -2.594 local terms energy: -63.032843 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -14.918 flat angles C4'-P-C4' energy: -15.239 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -3.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -123.471193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.471193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.471193 (E_RNA) where: Base-Base interactions energy: -50.460 where: short stacking energy: -44.174 Base-Backbone interact. energy: -0.138 local terms energy: -72.873684 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -20.492 flat angles P-C4'-P energy: -8.040 tors. eta vs tors. theta energy: -7.511 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: 1, replica: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -340.535938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.535938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.535938 (E_RNA) where: Base-Base interactions energy: -223.960 where: short stacking energy: -114.370 Base-Backbone interact. energy: -0.474 local terms energy: -116.101832 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -31.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -343.707260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.707260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.707260 (E_RNA) where: Base-Base interactions energy: -228.193 where: short stacking energy: -108.354 Base-Backbone interact. energy: -1.405 local terms energy: -114.109242 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -32.951 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: 3 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -302.850744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.850744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.850744 (E_RNA) where: Base-Base interactions energy: -200.494 where: short stacking energy: -101.196 Base-Backbone interact. energy: -0.008 local terms energy: -102.348457 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -26.607 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: 6 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -295.489416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.489416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.489416 (E_RNA) where: Base-Base interactions energy: -190.555 where: short stacking energy: -92.118 Base-Backbone interact. energy: -0.005 local terms energy: -104.929838 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -27.219 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: 5, replica: 9 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -261.798292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.798292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.798292 (E_RNA) where: Base-Base interactions energy: -163.246 where: short stacking energy: -81.572 Base-Backbone interact. energy: -0.372 local terms energy: -98.180170 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -19.887 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: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -192.824030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.824030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.824030 (E_RNA) where: Base-Base interactions energy: -113.428 where: short stacking energy: -65.625 Base-Backbone interact. energy: -0.037 local terms energy: -79.359680 where: bonds (distance) C4'-P energy: -14.512 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -12.464 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: 1 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -127.645136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.645136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.645136 (E_RNA) where: Base-Base interactions energy: -52.973 where: short stacking energy: -52.973 Base-Backbone interact. energy: -0.074 local terms energy: -74.598082 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -4.188 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: 8, replica: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -117.212730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.212730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.212730 (E_RNA) where: Base-Base interactions energy: -42.183 where: short stacking energy: -39.968 Base-Backbone interact. energy: -0.130 local terms energy: -74.900182 where: bonds (distance) C4'-P energy: -12.928 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -9.130 tors. eta vs tors. theta energy: -4.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -107.152839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.152839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.152839 (E_RNA) where: Base-Base interactions energy: -41.273 where: short stacking energy: -37.633 Base-Backbone interact. energy: 0.857 local terms energy: -66.737426 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -12.986 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -5.695 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: 8 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -96.688603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.688603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.688603 (E_RNA) where: Base-Base interactions energy: -38.348 where: short stacking energy: -26.716 Base-Backbone interact. energy: -1.175 local terms energy: -57.165833 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -8.630 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: 2.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -344.599310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.599310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.599310 (E_RNA) where: Base-Base interactions energy: -233.232 where: short stacking energy: -107.090 Base-Backbone interact. energy: -1.399 local terms energy: -109.968412 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -32.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -338.445362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.445362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.445362 (E_RNA) where: Base-Base interactions energy: -226.721 where: short stacking energy: -109.786 Base-Backbone interact. energy: -1.856 local terms energy: -109.868068 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -32.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -303.095023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.095023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.095023 (E_RNA) where: Base-Base interactions energy: -202.388 where: short stacking energy: -90.109 Base-Backbone interact. energy: -0.192 local terms energy: -100.515054 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -23.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -308.755382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.755382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.755382 (E_RNA) where: Base-Base interactions energy: -207.814 where: short stacking energy: -95.607 Base-Backbone interact. energy: -0.377 local terms energy: -100.564601 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -30.255 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: 5, replica: 9 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -272.329038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.329038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.329038 (E_RNA) where: Base-Base interactions energy: -172.884 where: short stacking energy: -86.672 Base-Backbone interact. energy: -0.627 local terms energy: -98.817959 where: bonds (distance) C4'-P energy: -15.049 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -25.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -206.116367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.116367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.116367 (E_RNA) where: Base-Base interactions energy: -121.476 where: short stacking energy: -64.465 Base-Backbone interact. energy: -0.386 local terms energy: -84.254417 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -9.873 tors. eta vs tors. theta energy: -15.937 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: 7, replica: 7 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -135.904889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.904889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.904889 (E_RNA) where: Base-Base interactions energy: -63.961 where: short stacking energy: -48.119 Base-Backbone interact. energy: -0.785 local terms energy: -71.159381 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -12.540 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -7.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -113.530254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.530254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.530254 (E_RNA) where: Base-Base interactions energy: -49.475 where: short stacking energy: -42.722 Base-Backbone interact. energy: 0.526 local terms energy: -64.581699 where: bonds (distance) C4'-P energy: -14.439 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -0.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -111.271062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.271062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.271062 (E_RNA) where: Base-Base interactions energy: -49.339 where: short stacking energy: -34.209 Base-Backbone interact. energy: -0.491 local terms energy: -61.440516 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -17.221 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: 4.925 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: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -109.711367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.711367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.711367 (E_RNA) where: Base-Base interactions energy: -46.137 where: short stacking energy: -45.695 Base-Backbone interact. energy: -0.306 local terms energy: -63.268258 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -11.634 flat angles P-C4'-P energy: -7.638 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: 1, replica: 10 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -348.369210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.369210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.369210 (E_RNA) where: Base-Base interactions energy: -228.136 where: short stacking energy: -105.639 Base-Backbone interact. energy: -2.547 local terms energy: -117.685606 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -31.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -343.328760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.328760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.328760 (E_RNA) where: Base-Base interactions energy: -227.224 where: short stacking energy: -101.864 Base-Backbone interact. energy: -1.635 local terms energy: -114.469645 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -32.176 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: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -311.635479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.635479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.635479 (E_RNA) where: Base-Base interactions energy: -211.845 where: short stacking energy: -103.058 Base-Backbone interact. energy: 0.034 local terms energy: -99.824453 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -26.599 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: 409 Temperature: 1.050000 Total energy: -305.204036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.204036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.204036 (E_RNA) where: Base-Base interactions energy: -192.888 where: short stacking energy: -90.514 Base-Backbone interact. energy: -0.234 local terms energy: -112.082610 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -29.188 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: 9 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -267.167232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.167232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.167232 (E_RNA) where: Base-Base interactions energy: -173.674 where: short stacking energy: -80.752 Base-Backbone interact. energy: -1.494 local terms energy: -91.998839 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -16.087 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -17.391 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: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -206.726802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.726802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.726802 (E_RNA) where: Base-Base interactions energy: -117.066 where: short stacking energy: -69.805 Base-Backbone interact. energy: -0.020 local terms energy: -89.640895 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -16.072 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: 7, replica: 7 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -142.872773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.872773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.872773 (E_RNA) where: Base-Base interactions energy: -64.000 where: short stacking energy: -47.845 Base-Backbone interact. energy: 0.767 local terms energy: -79.640035 where: bonds (distance) C4'-P energy: -12.352 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -12.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -110.753607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.753607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.753607 (E_RNA) where: Base-Base interactions energy: -42.006 where: short stacking energy: -38.939 Base-Backbone interact. energy: -0.443 local terms energy: -68.304994 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -16.291 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -3.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -108.038745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.038745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.038745 (E_RNA) where: Base-Base interactions energy: -40.646 where: short stacking energy: -40.181 Base-Backbone interact. energy: 1.709 local terms energy: -69.102452 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -2.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -140.784786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.784786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.784786 (E_RNA) where: Base-Base interactions energy: -73.195 where: short stacking energy: -45.168 Base-Backbone interact. energy: 0.219 local terms energy: -67.808614 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -5.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -353.995106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.995106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.995106 (E_RNA) where: Base-Base interactions energy: -241.620 where: short stacking energy: -113.268 Base-Backbone interact. energy: -1.541 local terms energy: -110.834724 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -31.414 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: 4 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -346.977175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.977175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.977175 (E_RNA) where: Base-Base interactions energy: -240.421 where: short stacking energy: -108.436 Base-Backbone interact. energy: -1.468 local terms energy: -105.087567 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -11.068 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -17.378 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: 3, replica: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -316.030683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.030683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.030683 (E_RNA) where: Base-Base interactions energy: -205.622 where: short stacking energy: -98.733 Base-Backbone interact. energy: -0.867 local terms energy: -109.541788 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -27.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -306.008289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.008289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.008289 (E_RNA) where: Base-Base interactions energy: -207.773 where: short stacking energy: -93.676 Base-Backbone interact. energy: 0.558 local terms energy: -98.792938 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -25.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -264.651026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.651026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.651026 (E_RNA) where: Base-Base interactions energy: -163.283 where: short stacking energy: -89.461 Base-Backbone interact. energy: -0.109 local terms energy: -101.259075 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -23.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -213.308131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.308131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.308131 (E_RNA) where: Base-Base interactions energy: -129.558 where: short stacking energy: -80.700 Base-Backbone interact. energy: -0.085 local terms energy: -83.664769 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -15.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -137.712660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.712660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.712660 (E_RNA) where: Base-Base interactions energy: -65.102 where: short stacking energy: -58.222 Base-Backbone interact. energy: -0.848 local terms energy: -71.762643 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -9.136 tors. eta vs tors. theta energy: -6.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -121.171188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.171188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.171188 (E_RNA) where: Base-Base interactions energy: -53.496 where: short stacking energy: -44.105 Base-Backbone interact. energy: 1.502 local terms energy: -69.176586 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -14.875 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -1.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -95.708268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.708268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.708268 (E_RNA) where: Base-Base interactions energy: -31.912 where: short stacking energy: -26.796 Base-Backbone interact. energy: 1.750 local terms energy: -65.546227 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -8.870 tors. eta vs tors. theta energy: 1.384 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: 10, replica: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -115.022231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.022231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.022231 (E_RNA) where: Base-Base interactions energy: -49.128 where: short stacking energy: -48.343 Base-Backbone interact. energy: 0.106 local terms energy: -66.000029 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: 2.182 tors. eta vs tors. theta energy: -8.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -346.678280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.678280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.678280 (E_RNA) where: Base-Base interactions energy: -239.279 where: short stacking energy: -112.067 Base-Backbone interact. energy: -1.006 local terms energy: -106.393917 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -31.631 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: 6 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -322.016195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.016195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.016195 (E_RNA) where: Base-Base interactions energy: -213.793 where: short stacking energy: -106.965 Base-Backbone interact. energy: -0.701 local terms energy: -107.521740 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -25.253 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: 3, replica: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -337.317480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.317480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.317480 (E_RNA) where: Base-Base interactions energy: -231.348 where: short stacking energy: -105.519 Base-Backbone interact. energy: -0.024 local terms energy: -105.945622 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -28.894 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: 411 Temperature: 1.050000 Total energy: -265.981783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.981783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.981783 (E_RNA) where: Base-Base interactions energy: -175.234 where: short stacking energy: -90.383 Base-Backbone interact. energy: -0.238 local terms energy: -90.509837 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -22.037 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: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -297.789630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.789630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.789630 (E_RNA) where: Base-Base interactions energy: -189.668 where: short stacking energy: -88.211 Base-Backbone interact. energy: -0.010 local terms energy: -108.111764 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -29.548 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: 6, replica: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -212.206304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.206304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.206304 (E_RNA) where: Base-Base interactions energy: -127.651 where: short stacking energy: -74.382 Base-Backbone interact. energy: -0.011 local terms energy: -84.544206 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: -20.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -152.871554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.871554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.871554 (E_RNA) where: Base-Base interactions energy: -76.135 where: short stacking energy: -55.228 Base-Backbone interact. energy: 2.471 local terms energy: -79.207442 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -6.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -130.917713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.917713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.917713 (E_RNA) where: Base-Base interactions energy: -62.431 where: short stacking energy: -55.433 Base-Backbone interact. energy: -0.059 local terms energy: -68.426868 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -14.825 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -11.438 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: 9, replica: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -164.840751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.840751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.840751 (E_RNA) where: Base-Base interactions energy: -96.890 where: short stacking energy: -46.810 Base-Backbone interact. energy: -0.744 local terms energy: -67.206614 where: bonds (distance) C4'-P energy: -15.425 bonds (distance) P-C4' energy: -14.533 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -11.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -110.278184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.278184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.278184 (E_RNA) where: Base-Base interactions energy: -66.093 where: short stacking energy: -51.044 Base-Backbone interact. energy: 0.218 local terms energy: -44.403464 where: bonds (distance) C4'-P energy: -10.897 bonds (distance) P-C4' energy: -10.330 flat angles C4'-P-C4' energy: -11.689 flat angles P-C4'-P energy: -6.644 tors. eta vs tors. theta energy: -4.844 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: 10 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -338.327976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.327976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.327976 (E_RNA) where: Base-Base interactions energy: -228.362 where: short stacking energy: -92.731 Base-Backbone interact. energy: 0.217 local terms energy: -110.182257 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -30.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -315.514255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.514255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.514255 (E_RNA) where: Base-Base interactions energy: -205.523 where: short stacking energy: -103.128 Base-Backbone interact. energy: -0.283 local terms energy: -109.708794 where: bonds (distance) C4'-P energy: -13.628 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -27.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -330.130519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.130519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.130519 (E_RNA) where: Base-Base interactions energy: -225.866 where: short stacking energy: -94.592 Base-Backbone interact. energy: -0.221 local terms energy: -104.043867 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -29.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -251.192834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.192834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.192834 (E_RNA) where: Base-Base interactions energy: -150.295 where: short stacking energy: -86.631 Base-Backbone interact. energy: -1.484 local terms energy: -99.414751 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -19.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -290.282092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.282092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.282092 (E_RNA) where: Base-Base interactions energy: -193.557 where: short stacking energy: -92.953 Base-Backbone interact. energy: -0.015 local terms energy: -96.710180 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -24.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -209.038518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.038518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.038518 (E_RNA) where: Base-Base interactions energy: -120.131 where: short stacking energy: -73.857 Base-Backbone interact. energy: -0.327 local terms energy: -88.580386 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -14.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -159.016690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.016690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.016690 (E_RNA) where: Base-Base interactions energy: -63.446 where: short stacking energy: -63.846 Base-Backbone interact. energy: -0.055 local terms energy: -95.516159 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -15.108 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: 8, replica: 8 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -129.717796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.717796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.717796 (E_RNA) where: Base-Base interactions energy: -55.667 where: short stacking energy: -49.943 Base-Backbone interact. energy: -0.213 local terms energy: -73.837732 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -15.022 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -5.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -201.977477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.977477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.977477 (E_RNA) where: Base-Base interactions energy: -123.936 where: short stacking energy: -67.157 Base-Backbone interact. energy: -0.198 local terms energy: -77.843641 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -13.445 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -11.466 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: 10, replica: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -120.116652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.116652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.116652 (E_RNA) where: Base-Base interactions energy: -49.666 where: short stacking energy: -38.998 Base-Backbone interact. energy: -0.364 local terms energy: -70.085925 where: bonds (distance) C4'-P energy: -14.941 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -20.181 flat angles P-C4'-P energy: -8.072 tors. eta vs tors. theta energy: -4.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -351.124256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.124256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.124256 (E_RNA) where: Base-Base interactions energy: -235.889 where: short stacking energy: -114.023 Base-Backbone interact. energy: 0.015 local terms energy: -115.250416 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -32.278 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: 4 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -345.948559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.948559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.948559 (E_RNA) where: Base-Base interactions energy: -234.342 where: short stacking energy: -100.980 Base-Backbone interact. energy: -0.860 local terms energy: -110.746470 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -26.661 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: 6 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -304.601468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.601468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.601468 (E_RNA) where: Base-Base interactions energy: -200.482 where: short stacking energy: -102.178 Base-Backbone interact. energy: -0.091 local terms energy: -104.028543 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -30.073 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: 9 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -269.280772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.280772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.280772 (E_RNA) where: Base-Base interactions energy: -164.326 where: short stacking energy: -85.898 Base-Backbone interact. energy: -0.159 local terms energy: -104.795917 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -26.276 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: 5, replica: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -300.181405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.181405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.181405 (E_RNA) where: Base-Base interactions energy: -198.455 where: short stacking energy: -82.677 Base-Backbone interact. energy: -0.379 local terms energy: -101.347253 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -22.973 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: 5 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -134.728101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.728101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.728101 (E_RNA) where: Base-Base interactions energy: -54.609 where: short stacking energy: -54.609 Base-Backbone interact. energy: -0.031 local terms energy: -80.088486 where: bonds (distance) C4'-P energy: -14.265 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -8.785 tors. eta vs tors. theta energy: -12.922 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: 7, replica: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -198.287397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.287397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.287397 (E_RNA) where: Base-Base interactions energy: -109.456 where: short stacking energy: -68.048 Base-Backbone interact. energy: -0.133 local terms energy: -88.698250 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -17.978 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -12.309 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: 7 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -202.184140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.184140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.184140 (E_RNA) where: Base-Base interactions energy: -124.450 where: short stacking energy: -71.545 Base-Backbone interact. energy: -0.186 local terms energy: -77.548435 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: -14.132 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: 8 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -121.236976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.236976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.236976 (E_RNA) where: Base-Base interactions energy: -54.078 where: short stacking energy: -45.432 Base-Backbone interact. energy: -0.324 local terms energy: -66.834990 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -8.093 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -6.085 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: 10, replica: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -103.803689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.803689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.803689 (E_RNA) where: Base-Base interactions energy: -47.819 where: short stacking energy: -32.410 Base-Backbone interact. energy: -0.469 local terms energy: -55.516528 where: bonds (distance) C4'-P energy: -14.215 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -18.460 flat angles P-C4'-P energy: -5.532 tors. eta vs tors. theta energy: 2.934 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: 1, replica: 10 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -357.499591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.499591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.499591 (E_RNA) where: Base-Base interactions energy: -241.760 where: short stacking energy: -110.785 Base-Backbone interact. energy: -2.666 local terms energy: -113.073119 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -32.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -336.311856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.311856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.311856 (E_RNA) where: Base-Base interactions energy: -218.784 where: short stacking energy: -106.592 Base-Backbone interact. energy: -0.639 local terms energy: -116.888493 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -28.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -281.770271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.770271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.770271 (E_RNA) where: Base-Base interactions energy: -178.034 where: short stacking energy: -88.903 Base-Backbone interact. energy: -0.113 local terms energy: -103.623600 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -23.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -299.553766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.553766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.553766 (E_RNA) where: Base-Base interactions energy: -197.089 where: short stacking energy: -94.322 Base-Backbone interact. energy: -0.495 local terms energy: -101.970288 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -26.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -300.135863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.135863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.135863 (E_RNA) where: Base-Base interactions energy: -197.473 where: short stacking energy: -99.802 Base-Backbone interact. energy: -0.016 local terms energy: -102.646192 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -30.221 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: 6, replica: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -203.730763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.730763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.730763 (E_RNA) where: Base-Base interactions energy: -109.299 where: short stacking energy: -73.188 Base-Backbone interact. energy: -0.123 local terms energy: -94.309444 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -20.264 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: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -186.408779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.408779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.408779 (E_RNA) where: Base-Base interactions energy: -111.527 where: short stacking energy: -65.406 Base-Backbone interact. energy: -0.122 local terms energy: -74.758953 where: bonds (distance) C4'-P energy: -12.338 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -12.091 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: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -174.008840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.008840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.008840 (E_RNA) where: Base-Base interactions energy: -103.144 where: short stacking energy: -55.985 Base-Backbone interact. energy: 0.507 local terms energy: -71.371866 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -9.179 tors. eta vs tors. theta energy: -8.222 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: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -116.308812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.308812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.308812 (E_RNA) where: Base-Base interactions energy: -50.867 where: short stacking energy: -46.350 Base-Backbone interact. energy: -0.093 local terms energy: -65.347946 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -11.989 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -4.747 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: 10, replica: 8 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -110.179617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.179617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.179617 (E_RNA) where: Base-Base interactions energy: -43.149 where: short stacking energy: -28.776 Base-Backbone interact. energy: -0.455 local terms energy: -66.576329 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -10.755 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -2.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -348.180704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.180704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.180704 (E_RNA) where: Base-Base interactions energy: -231.378 where: short stacking energy: -110.350 Base-Backbone interact. energy: -0.442 local terms energy: -116.360744 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -33.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -342.685403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.685403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.685403 (E_RNA) where: Base-Base interactions energy: -228.324 where: short stacking energy: -117.620 Base-Backbone interact. energy: 0.950 local terms energy: -115.311582 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -32.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -285.281154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.281154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.281154 (E_RNA) where: Base-Base interactions energy: -187.557 where: short stacking energy: -98.625 Base-Backbone interact. energy: 0.862 local terms energy: -98.586461 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -22.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -314.749004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.749004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.749004 (E_RNA) where: Base-Base interactions energy: -215.583 where: short stacking energy: -105.301 Base-Backbone interact. energy: -0.211 local terms energy: -98.954475 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -26.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -291.413500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.413500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.413500 (E_RNA) where: Base-Base interactions energy: -199.427 where: short stacking energy: -101.423 Base-Backbone interact. energy: 0.144 local terms energy: -92.130152 where: bonds (distance) C4'-P energy: -12.481 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -30.089 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: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -198.537915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.537915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.537915 (E_RNA) where: Base-Base interactions energy: -115.892 where: short stacking energy: -63.252 Base-Backbone interact. energy: 1.261 local terms energy: -83.906360 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -10.619 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: 7, replica: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -173.759030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.759030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.759030 (E_RNA) where: Base-Base interactions energy: -91.795 where: short stacking energy: -53.861 Base-Backbone interact. energy: -0.215 local terms energy: -81.748876 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -12.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -189.665484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.665484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.665484 (E_RNA) where: Base-Base interactions energy: -111.148 where: short stacking energy: -63.279 Base-Backbone interact. energy: 0.025 local terms energy: -78.542731 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -15.479 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: 9, replica: 1 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -102.684387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.684387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.684387 (E_RNA) where: Base-Base interactions energy: -42.856 where: short stacking energy: -28.724 Base-Backbone interact. energy: -0.372 local terms energy: -59.456649 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -6.974 tors. eta vs tors. theta energy: 2.557 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: 8 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -107.647189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.647189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.647189 (E_RNA) where: Base-Base interactions energy: -41.736 where: short stacking energy: -40.032 Base-Backbone interact. energy: -0.034 local terms energy: -65.877642 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -1.797 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: 1, replica: 10 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -348.050167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.050167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.050167 (E_RNA) where: Base-Base interactions energy: -235.132 where: short stacking energy: -109.405 Base-Backbone interact. energy: 0.037 local terms energy: -112.954848 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -33.269 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: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -340.393020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.393020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.393020 (E_RNA) where: Base-Base interactions energy: -232.218 where: short stacking energy: -106.450 Base-Backbone interact. energy: -0.171 local terms energy: -108.003728 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -33.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -313.005443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.005443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.005443 (E_RNA) where: Base-Base interactions energy: -205.394 where: short stacking energy: -100.421 Base-Backbone interact. energy: -0.079 local terms energy: -107.532130 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -28.500 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: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -298.710780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.710780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.710780 (E_RNA) where: Base-Base interactions energy: -190.785 where: short stacking energy: -99.446 Base-Backbone interact. energy: -0.081 local terms energy: -107.844691 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -29.478 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: 5, replica: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -271.942068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.942068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.942068 (E_RNA) where: Base-Base interactions energy: -178.848 where: short stacking energy: -95.629 Base-Backbone interact. energy: -0.856 local terms energy: -92.237964 where: bonds (distance) C4'-P energy: -14.502 bonds (distance) P-C4' energy: -12.541 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -29.898 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: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -209.347108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.347108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.347108 (E_RNA) where: Base-Base interactions energy: -122.159 where: short stacking energy: -70.815 Base-Backbone interact. energy: -1.149 local terms energy: -86.039433 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -14.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -204.201538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.201538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.201538 (E_RNA) where: Base-Base interactions energy: -124.933 where: short stacking energy: -74.415 Base-Backbone interact. energy: -0.139 local terms energy: -79.130138 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -15.415 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -8.050 tors. eta vs tors. theta energy: -17.951 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: 8, replica: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -187.394194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.394194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.394194 (E_RNA) where: Base-Base interactions energy: -113.230 where: short stacking energy: -60.028 Base-Backbone interact. energy: -0.312 local terms energy: -73.851963 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -16.363 flat angles C4'-P-C4' energy: -14.037 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -11.895 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: 1 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -110.169592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.169592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.169592 (E_RNA) where: Base-Base interactions energy: -48.413 where: short stacking energy: -46.116 Base-Backbone interact. energy: 0.385 local terms energy: -62.141829 where: bonds (distance) C4'-P energy: -14.754 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -15.062 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -3.968 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: 10, replica: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -105.784051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.784051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.784051 (E_RNA) where: Base-Base interactions energy: -38.361 where: short stacking energy: -32.745 Base-Backbone interact. energy: -0.774 local terms energy: -66.648833 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -14.710 flat angles P-C4'-P energy: -8.649 tors. eta vs tors. theta energy: -2.993 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: 1, replica: 10 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -344.618649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.618649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.618649 (E_RNA) where: Base-Base interactions energy: -238.783 where: short stacking energy: -102.424 Base-Backbone interact. energy: -0.064 local terms energy: -105.771796 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -31.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -339.237738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.237738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.237738 (E_RNA) where: Base-Base interactions energy: -226.140 where: short stacking energy: -103.583 Base-Backbone interact. energy: -0.594 local terms energy: -112.503672 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -31.063 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: 3 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -316.773410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.773410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.773410 (E_RNA) where: Base-Base interactions energy: -215.485 where: short stacking energy: -103.062 Base-Backbone interact. energy: -0.025 local terms energy: -101.263456 where: bonds (distance) C4'-P energy: -13.046 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -30.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -289.362190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.362190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.362190 (E_RNA) where: Base-Base interactions energy: -188.404 where: short stacking energy: -83.980 Base-Backbone interact. energy: -0.120 local terms energy: -100.837744 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -22.878 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: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -282.812609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.812609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.812609 (E_RNA) where: Base-Base interactions energy: -178.350 where: short stacking energy: -98.106 Base-Backbone interact. energy: -0.209 local terms energy: -104.253401 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -27.111 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: 7 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -226.735620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.735620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.735620 (E_RNA) where: Base-Base interactions energy: -138.644 where: short stacking energy: -71.316 Base-Backbone interact. energy: -1.030 local terms energy: -87.061372 where: bonds (distance) C4'-P energy: -13.635 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -15.706 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: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -200.866257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.866257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.866257 (E_RNA) where: Base-Base interactions energy: -113.094 where: short stacking energy: -60.740 Base-Backbone interact. energy: -0.897 local terms energy: -86.875727 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -16.002 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: 8, replica: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -180.782461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.782461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.782461 (E_RNA) where: Base-Base interactions energy: -107.600 where: short stacking energy: -51.069 Base-Backbone interact. energy: -0.217 local terms energy: -72.965408 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -14.092 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -11.410 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: 9, replica: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -117.427525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.427525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.427525 (E_RNA) where: Base-Base interactions energy: -58.461 where: short stacking energy: -50.318 Base-Backbone interact. energy: -0.232 local terms energy: -58.734844 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -13.170 flat angles P-C4'-P energy: -0.790 tors. eta vs tors. theta energy: -4.881 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: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -98.561076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.561076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.561076 (E_RNA) where: Base-Base interactions energy: -38.549 where: short stacking energy: -36.443 Base-Backbone interact. energy: -0.193 local terms energy: -59.818324 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -15.404 flat angles C4'-P-C4' energy: -16.537 flat angles P-C4'-P energy: -10.695 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: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -340.046209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.046209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.046209 (E_RNA) where: Base-Base interactions energy: -225.076 where: short stacking energy: -112.375 Base-Backbone interact. energy: -0.049 local terms energy: -114.921236 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -32.858 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: 10 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -340.503601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.503601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.503601 (E_RNA) where: Base-Base interactions energy: -233.291 where: short stacking energy: -101.717 Base-Backbone interact. energy: -0.097 local terms energy: -107.115143 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -30.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -295.318104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.318104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.318104 (E_RNA) where: Base-Base interactions energy: -188.435 where: short stacking energy: -87.813 Base-Backbone interact. energy: -0.236 local terms energy: -106.647835 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -21.704 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -26.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -302.155950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.155950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.155950 (E_RNA) where: Base-Base interactions energy: -204.307 where: short stacking energy: -97.994 Base-Backbone interact. energy: -0.540 local terms energy: -97.309362 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -26.937 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: 9 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -273.781712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.781712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.781712 (E_RNA) where: Base-Base interactions energy: -172.161 where: short stacking energy: -89.184 Base-Backbone interact. energy: -0.702 local terms energy: -100.918711 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -28.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -249.648266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.648266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.648266 (E_RNA) where: Base-Base interactions energy: -157.534 where: short stacking energy: -74.663 Base-Backbone interact. energy: -0.577 local terms energy: -91.537919 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -15.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -194.585373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.585373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.585373 (E_RNA) where: Base-Base interactions energy: -119.070 where: short stacking energy: -64.568 Base-Backbone interact. energy: -0.266 local terms energy: -75.249334 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -8.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -189.065942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.065942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.065942 (E_RNA) where: Base-Base interactions energy: -99.615 where: short stacking energy: -65.001 Base-Backbone interact. energy: -0.006 local terms energy: -89.444456 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -17.471 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -18.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -105.937170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.937170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.937170 (E_RNA) where: Base-Base interactions energy: -38.736 where: short stacking energy: -35.860 Base-Backbone interact. energy: -0.113 local terms energy: -67.088800 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -14.799 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: -0.462 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: 1 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -114.146006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.146006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.146006 (E_RNA) where: Base-Base interactions energy: -42.799 where: short stacking energy: -37.965 Base-Backbone interact. energy: 0.718 local terms energy: -72.064870 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -5.490 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: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -353.884274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.884274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.884274 (E_RNA) where: Base-Base interactions energy: -236.786 where: short stacking energy: -107.808 Base-Backbone interact. energy: -0.696 local terms energy: -116.402408 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -32.461 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: 10 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -340.541305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.541305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.541305 (E_RNA) where: Base-Base interactions energy: -234.153 where: short stacking energy: -97.214 Base-Backbone interact. energy: -0.666 local terms energy: -105.722226 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -29.957 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: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -289.875073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.875073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.875073 (E_RNA) where: Base-Base interactions energy: -198.577 where: short stacking energy: -90.502 Base-Backbone interact. energy: -0.206 local terms energy: -91.091335 where: bonds (distance) C4'-P energy: -14.185 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -19.023 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -23.687 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: 3 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -301.104202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.104202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.104202 (E_RNA) where: Base-Base interactions energy: -200.884 where: short stacking energy: -89.732 Base-Backbone interact. energy: -0.043 local terms energy: -100.177755 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -9.245 tors. eta vs tors. theta energy: -28.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -276.490108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.490108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.490108 (E_RNA) where: Base-Base interactions energy: -171.710 where: short stacking energy: -93.471 Base-Backbone interact. energy: -0.181 local terms energy: -104.599004 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -29.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -207.949021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.949021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.949021 (E_RNA) where: Base-Base interactions energy: -126.987 where: short stacking energy: -71.295 Base-Backbone interact. energy: -0.227 local terms energy: -80.734683 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -7.000 tors. eta vs tors. theta energy: -12.314 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: 7 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -275.153465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.153465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.153465 (E_RNA) where: Base-Base interactions energy: -174.279 where: short stacking energy: -89.985 Base-Backbone interact. energy: -0.060 local terms energy: -100.813589 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -24.054 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: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -167.906589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.906589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.906589 (E_RNA) where: Base-Base interactions energy: -93.408 where: short stacking energy: -51.042 Base-Backbone interact. energy: -0.297 local terms energy: -74.201934 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -14.737 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -9.498 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: 8 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -119.178980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.178980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.178980 (E_RNA) where: Base-Base interactions energy: -50.409 where: short stacking energy: -50.409 Base-Backbone interact. energy: -0.197 local terms energy: -68.573141 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -8.030 tors. eta vs tors. theta energy: -5.289 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: 10, replica: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -115.963580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.963580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.963580 (E_RNA) where: Base-Base interactions energy: -43.904 where: short stacking energy: -43.774 Base-Backbone interact. energy: -0.435 local terms energy: -71.624513 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -3.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -352.660106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.660106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.660106 (E_RNA) where: Base-Base interactions energy: -236.732 where: short stacking energy: -108.113 Base-Backbone interact. energy: -0.000 local terms energy: -115.927548 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -31.327 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: 4 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -347.663430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.663430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.663430 (E_RNA) where: Base-Base interactions energy: -232.436 where: short stacking energy: -108.188 Base-Backbone interact. energy: -0.295 local terms energy: -114.932269 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -15.387 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: 3, replica: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -315.442561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.442561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.442561 (E_RNA) where: Base-Base interactions energy: -203.229 where: short stacking energy: -103.717 Base-Backbone interact. energy: -0.003 local terms energy: -112.210426 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -32.703 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: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -280.425443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.425443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.425443 (E_RNA) where: Base-Base interactions energy: -190.100 where: short stacking energy: -90.825 Base-Backbone interact. energy: -0.507 local terms energy: -89.818244 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -19.642 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -19.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -272.211043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.211043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.211043 (E_RNA) where: Base-Base interactions energy: -167.844 where: short stacking energy: -92.717 Base-Backbone interact. energy: 1.531 local terms energy: -105.898285 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -26.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -199.148409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.148409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.148409 (E_RNA) where: Base-Base interactions energy: -115.694 where: short stacking energy: -65.263 Base-Backbone interact. energy: -0.438 local terms energy: -83.016215 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -18.151 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -13.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -255.976144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.976144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.976144 (E_RNA) where: Base-Base interactions energy: -174.877 where: short stacking energy: -76.324 Base-Backbone interact. energy: -0.424 local terms energy: -80.674930 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -7.547 tors. eta vs tors. theta energy: -21.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -168.778878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.778878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.778878 (E_RNA) where: Base-Base interactions energy: -104.793 where: short stacking energy: -53.225 Base-Backbone interact. energy: 1.523 local terms energy: -65.508474 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -5.689 tors. eta vs tors. theta energy: -1.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -123.254925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.254925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.254925 (E_RNA) where: Base-Base interactions energy: -53.838 where: short stacking energy: -52.139 Base-Backbone interact. energy: -0.194 local terms energy: -69.222455 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -12.764 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: -8.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -114.505367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.505367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.505367 (E_RNA) where: Base-Base interactions energy: -51.920 where: short stacking energy: -51.920 Base-Backbone interact. energy: 0.914 local terms energy: -63.499831 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -9.047 flat angles P-C4'-P energy: -9.228 tors. eta vs tors. theta energy: -8.538 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: 10 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -343.981845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.981845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.981845 (E_RNA) where: Base-Base interactions energy: -232.822 where: short stacking energy: -101.616 Base-Backbone interact. energy: -0.587 local terms energy: -110.572506 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -28.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -317.506110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.506110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.506110 (E_RNA) where: Base-Base interactions energy: -209.675 where: short stacking energy: -100.389 Base-Backbone interact. energy: -0.015 local terms energy: -107.816156 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -28.552 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: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -338.653330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.653330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.653330 (E_RNA) where: Base-Base interactions energy: -232.658 where: short stacking energy: -103.083 Base-Backbone interact. energy: -0.269 local terms energy: -105.725833 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -18.742 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -31.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -272.482587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.482587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.482587 (E_RNA) where: Base-Base interactions energy: -162.551 where: short stacking energy: -93.636 Base-Backbone interact. energy: -0.055 local terms energy: -109.876743 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -26.523 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: 5, replica: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -293.214020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.214020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.214020 (E_RNA) where: Base-Base interactions energy: -191.266 where: short stacking energy: -97.957 Base-Backbone interact. energy: -1.099 local terms energy: -100.849007 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -29.652 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: 6, replica: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -275.669992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.669992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.669992 (E_RNA) where: Base-Base interactions energy: -183.869 where: short stacking energy: -84.686 Base-Backbone interact. energy: -0.299 local terms energy: -91.501674 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -16.441 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -20.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -191.598539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.598539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.598539 (E_RNA) where: Base-Base interactions energy: -117.670 where: short stacking energy: -68.269 Base-Backbone interact. energy: 0.906 local terms energy: -74.834331 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -2.452 tors. eta vs tors. theta energy: -11.991 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: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -128.071180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.071180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.071180 (E_RNA) where: Base-Base interactions energy: -55.563 where: short stacking energy: -38.695 Base-Backbone interact. energy: -0.883 local terms energy: -71.624868 where: bonds (distance) C4'-P energy: -12.130 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -13.109 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -9.759 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: 2 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -157.174277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.174277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.174277 (E_RNA) where: Base-Base interactions energy: -76.656 where: short stacking energy: -41.795 Base-Backbone interact. energy: -0.016 local terms energy: -80.501836 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -5.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -105.788850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.788850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.788850 (E_RNA) where: Base-Base interactions energy: -41.951 where: short stacking energy: -41.951 Base-Backbone interact. energy: 1.459 local terms energy: -65.297199 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -15.405 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -3.292 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: 1, replica: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -336.366745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.366745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.366745 (E_RNA) where: Base-Base interactions energy: -231.063 where: short stacking energy: -118.202 Base-Backbone interact. energy: -0.014 local terms energy: -105.289687 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -33.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -336.673230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.673230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.673230 (E_RNA) where: Base-Base interactions energy: -224.751 where: short stacking energy: -112.577 Base-Backbone interact. energy: -0.422 local terms energy: -111.500394 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -33.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -295.191245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.191245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.191245 (E_RNA) where: Base-Base interactions energy: -182.400 where: short stacking energy: -105.009 Base-Backbone interact. energy: -0.124 local terms energy: -112.666466 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -28.998 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: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -325.053723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.053723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.053723 (E_RNA) where: Base-Base interactions energy: -229.587 where: short stacking energy: -109.267 Base-Backbone interact. energy: -0.145 local terms energy: -95.322183 where: bonds (distance) C4'-P energy: -13.421 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -31.332 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: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -281.838180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.838180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.838180 (E_RNA) where: Base-Base interactions energy: -189.816 where: short stacking energy: -91.063 Base-Backbone interact. energy: -0.117 local terms energy: -91.905298 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -15.109 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -26.124 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: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -246.315146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.315146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.315146 (E_RNA) where: Base-Base interactions energy: -161.091 where: short stacking energy: -81.901 Base-Backbone interact. energy: -0.571 local terms energy: -84.653599 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -7.477 tors. eta vs tors. theta energy: -21.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -200.197552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.197552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.197552 (E_RNA) where: Base-Base interactions energy: -120.370 where: short stacking energy: -69.965 Base-Backbone interact. energy: -0.140 local terms energy: -79.687542 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -16.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -140.634119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.634119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.634119 (E_RNA) where: Base-Base interactions energy: -49.877 where: short stacking energy: -49.584 Base-Backbone interact. energy: -0.695 local terms energy: -90.062029 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -6.973 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: 9, replica: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -166.081354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.081354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.081354 (E_RNA) where: Base-Base interactions energy: -97.726 where: short stacking energy: -54.012 Base-Backbone interact. energy: -0.741 local terms energy: -67.613708 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -11.970 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -3.107 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: 8 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -108.159721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.159721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.159721 (E_RNA) where: Base-Base interactions energy: -38.395 where: short stacking energy: -34.322 Base-Backbone interact. energy: -0.381 local terms energy: -69.383696 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -16.787 flat angles P-C4'-P energy: -8.885 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: 1, replica: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -328.330739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.330739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.330739 (E_RNA) where: Base-Base interactions energy: -216.880 where: short stacking energy: -108.857 Base-Backbone interact. energy: -0.158 local terms energy: -111.293068 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -31.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -341.880036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.880036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.880036 (E_RNA) where: Base-Base interactions energy: -228.864 where: short stacking energy: -107.049 Base-Backbone interact. energy: -0.012 local terms energy: -113.003874 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -32.368 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: 9 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -287.367236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.367236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.367236 (E_RNA) where: Base-Base interactions energy: -182.443 where: short stacking energy: -86.027 Base-Backbone interact. energy: -0.395 local terms energy: -104.530187 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -25.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -331.405540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.405540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.405540 (E_RNA) where: Base-Base interactions energy: -226.698 where: short stacking energy: -96.453 Base-Backbone interact. energy: -0.004 local terms energy: -104.703886 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -29.705 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: 5, replica: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -289.460037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.460037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.460037 (E_RNA) where: Base-Base interactions energy: -188.998 where: short stacking energy: -92.393 Base-Backbone interact. energy: -0.050 local terms energy: -100.411864 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -16.428 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -30.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -203.351973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.351973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.351973 (E_RNA) where: Base-Base interactions energy: -122.717 where: short stacking energy: -75.834 Base-Backbone interact. energy: -0.588 local terms energy: -80.046986 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -14.812 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -15.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -244.352133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.352133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.352133 (E_RNA) where: Base-Base interactions energy: -152.416 where: short stacking energy: -77.827 Base-Backbone interact. energy: -1.465 local terms energy: -90.470980 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -16.819 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -22.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -181.907482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.907482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.907482 (E_RNA) where: Base-Base interactions energy: -118.361 where: short stacking energy: -62.756 Base-Backbone interact. energy: -0.925 local terms energy: -62.621858 where: bonds (distance) C4'-P energy: -13.004 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -10.301 flat angles P-C4'-P energy: -13.479 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: 9, replica: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -109.042469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.042469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.042469 (E_RNA) where: Base-Base interactions energy: -39.292 where: short stacking energy: -32.039 Base-Backbone interact. energy: -0.879 local terms energy: -68.871897 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -12.002 flat angles C4'-P-C4' energy: -16.494 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -8.065 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: 8 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -107.829036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.829036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.829036 (E_RNA) where: Base-Base interactions energy: -45.057 where: short stacking energy: -44.681 Base-Backbone interact. energy: -0.174 local terms energy: -62.597463 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -14.032 flat angles P-C4'-P energy: -10.511 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: 1, replica: 10 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -346.863309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.863309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.863309 (E_RNA) where: Base-Base interactions energy: -239.420 where: short stacking energy: -114.425 Base-Backbone interact. energy: -0.839 local terms energy: -106.604012 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -29.869 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: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -326.006099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.006099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.006099 (E_RNA) where: Base-Base interactions energy: -214.113 where: short stacking energy: -102.606 Base-Backbone interact. energy: -0.141 local terms energy: -111.751594 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -30.436 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: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -343.055917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.055917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.055917 (E_RNA) where: Base-Base interactions energy: -236.215 where: short stacking energy: -112.437 Base-Backbone interact. energy: -0.502 local terms energy: -106.339403 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -30.068 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: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -265.729064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.729064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.729064 (E_RNA) where: Base-Base interactions energy: -165.585 where: short stacking energy: -98.200 Base-Backbone interact. energy: 0.426 local terms energy: -100.570508 where: bonds (distance) C4'-P energy: -12.820 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -17.294 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: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -297.176374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.176374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.176374 (E_RNA) where: Base-Base interactions energy: -197.894 where: short stacking energy: -103.945 Base-Backbone interact. energy: 0.097 local terms energy: -99.379660 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -27.901 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: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -206.639920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.639920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.639920 (E_RNA) where: Base-Base interactions energy: -118.938 where: short stacking energy: -78.119 Base-Backbone interact. energy: -0.034 local terms energy: -87.668275 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -16.541 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: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -200.366714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.366714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.366714 (E_RNA) where: Base-Base interactions energy: -125.555 where: short stacking energy: -59.367 Base-Backbone interact. energy: 0.681 local terms energy: -75.492197 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -18.283 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -10.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -189.944831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.944831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.944831 (E_RNA) where: Base-Base interactions energy: -108.326 where: short stacking energy: -65.197 Base-Backbone interact. energy: 1.069 local terms energy: -82.688372 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -20.778 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -8.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -132.031857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.031857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.031857 (E_RNA) where: Base-Base interactions energy: -49.295 where: short stacking energy: -45.352 Base-Backbone interact. energy: -1.273 local terms energy: -81.464338 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -10.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -127.685314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.685314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.685314 (E_RNA) where: Base-Base interactions energy: -57.417 where: short stacking energy: -56.619 Base-Backbone interact. energy: -0.106 local terms energy: -70.162315 where: bonds (distance) C4'-P energy: -8.791 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -4.086 tors. eta vs tors. theta energy: -16.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -346.833680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.833680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.833680 (E_RNA) where: Base-Base interactions energy: -234.891 where: short stacking energy: -104.388 Base-Backbone interact. energy: -0.509 local terms energy: -111.434247 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -30.871 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: 2, replica: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -345.555045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.555045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.555045 (E_RNA) where: Base-Base interactions energy: -233.710 where: short stacking energy: -109.759 Base-Backbone interact. energy: -0.824 local terms energy: -111.021347 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -31.371 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: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -317.770219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.770219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.770219 (E_RNA) where: Base-Base interactions energy: -213.464 where: short stacking energy: -103.950 Base-Backbone interact. energy: -0.099 local terms energy: -104.207494 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -31.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -297.668725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.668725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.668725 (E_RNA) where: Base-Base interactions energy: -192.960 where: short stacking energy: -97.835 Base-Backbone interact. energy: -0.016 local terms energy: -104.692809 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -29.708 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: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -256.497402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.497402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.497402 (E_RNA) where: Base-Base interactions energy: -162.536 where: short stacking energy: -97.102 Base-Backbone interact. energy: -0.035 local terms energy: -93.926882 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -16.765 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -22.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -201.925502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.925502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.925502 (E_RNA) where: Base-Base interactions energy: -114.925 where: short stacking energy: -74.902 Base-Backbone interact. energy: -0.129 local terms energy: -86.870759 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -15.171 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: 7, replica: 7 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -215.086511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.086511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.086511 (E_RNA) where: Base-Base interactions energy: -127.486 where: short stacking energy: -69.536 Base-Backbone interact. energy: -0.305 local terms energy: -87.295210 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -21.092 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -6.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -171.746603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.746603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.746603 (E_RNA) where: Base-Base interactions energy: -107.991 where: short stacking energy: -61.790 Base-Backbone interact. energy: -0.248 local terms energy: -63.507274 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -12.136 flat angles P-C4'-P energy: -6.144 tors. eta vs tors. theta energy: -6.332 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: 8 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -109.645255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.645255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.645255 (E_RNA) where: Base-Base interactions energy: -44.221 where: short stacking energy: -39.829 Base-Backbone interact. energy: -0.193 local terms energy: -65.231387 where: bonds (distance) C4'-P energy: -13.470 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -18.375 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -0.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -104.935042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.935042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.935042 (E_RNA) where: Base-Base interactions energy: -42.646 where: short stacking energy: -35.875 Base-Backbone interact. energy: -0.211 local terms energy: -62.078517 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -17.497 flat angles C4'-P-C4' energy: -15.577 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -0.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -348.929703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.929703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.929703 (E_RNA) where: Base-Base interactions energy: -238.335 where: short stacking energy: -113.615 Base-Backbone interact. energy: -0.127 local terms energy: -110.467908 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -16.373 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -32.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -339.504351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.504351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.504351 (E_RNA) where: Base-Base interactions energy: -229.087 where: short stacking energy: -100.840 Base-Backbone interact. energy: 0.068 local terms energy: -110.485292 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -21.654 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -31.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -315.990878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.990878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.990878 (E_RNA) where: Base-Base interactions energy: -204.897 where: short stacking energy: -101.458 Base-Backbone interact. energy: -0.292 local terms energy: -110.801367 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -33.064 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: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -309.029819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.029819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.029819 (E_RNA) where: Base-Base interactions energy: -202.260 where: short stacking energy: -106.108 Base-Backbone interact. energy: -0.337 local terms energy: -106.433061 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -31.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -252.743487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.743487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.743487 (E_RNA) where: Base-Base interactions energy: -152.596 where: short stacking energy: -79.996 Base-Backbone interact. energy: -0.350 local terms energy: -99.798291 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -24.661 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: 6, replica: 5 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -202.088924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.088924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.088924 (E_RNA) where: Base-Base interactions energy: -119.042 where: short stacking energy: -70.140 Base-Backbone interact. energy: 0.865 local terms energy: -83.912424 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -21.704 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -10.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -220.932434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.932434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.932434 (E_RNA) where: Base-Base interactions energy: -135.935 where: short stacking energy: -64.781 Base-Backbone interact. energy: 0.241 local terms energy: -85.237910 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -17.395 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -16.212 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: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -169.345874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.345874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.345874 (E_RNA) where: Base-Base interactions energy: -94.362 where: short stacking energy: -53.558 Base-Backbone interact. energy: -0.256 local terms energy: -74.727443 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -6.021 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: 9, replica: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -115.798681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.798681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.798681 (E_RNA) where: Base-Base interactions energy: -42.602 where: short stacking energy: -41.241 Base-Backbone interact. energy: -0.289 local terms energy: -72.907981 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -0.548 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: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -106.913796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.913796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.913796 (E_RNA) where: Base-Base interactions energy: -42.716 where: short stacking energy: -39.579 Base-Backbone interact. energy: -0.579 local terms energy: -63.618674 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -16.639 flat angles P-C4'-P energy: -7.595 tors. eta vs tors. theta energy: 1.329 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: 1, replica: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -347.655376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.655376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.655376 (E_RNA) where: Base-Base interactions energy: -238.673 where: short stacking energy: -110.129 Base-Backbone interact. energy: -0.297 local terms energy: -108.685681 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -31.875 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: 10 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -341.769612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.769612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.769612 (E_RNA) where: Base-Base interactions energy: -234.746 where: short stacking energy: -105.415 Base-Backbone interact. energy: -0.601 local terms energy: -106.421797 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -31.871 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: 3, replica: 3 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -320.874374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.874374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.874374 (E_RNA) where: Base-Base interactions energy: -214.782 where: short stacking energy: -105.445 Base-Backbone interact. energy: -0.098 local terms energy: -105.993949 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -15.788 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -34.718 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: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -296.332560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.332560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.332560 (E_RNA) where: Base-Base interactions energy: -200.695 where: short stacking energy: -103.470 Base-Backbone interact. energy: -0.639 local terms energy: -94.998649 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -29.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -265.323125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.323125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.323125 (E_RNA) where: Base-Base interactions energy: -167.812 where: short stacking energy: -83.680 Base-Backbone interact. energy: 1.258 local terms energy: -98.768262 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: -23.638 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: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -240.988716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.988716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.988716 (E_RNA) where: Base-Base interactions energy: -144.737 where: short stacking energy: -73.884 Base-Backbone interact. energy: -0.733 local terms energy: -95.518741 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -11.186 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: 427 Temperature: 1.200000 Total energy: -173.376807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.376807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.376807 (E_RNA) where: Base-Base interactions energy: -102.901 where: short stacking energy: -51.312 Base-Backbone interact. energy: -0.777 local terms energy: -69.698654 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -14.662 flat angles P-C4'-P energy: -7.122 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: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -127.174544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.174544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.174544 (E_RNA) where: Base-Base interactions energy: -62.135 where: short stacking energy: -49.857 Base-Backbone interact. energy: 1.075 local terms energy: -66.113925 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -12.612 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -1.981 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: 9, replica: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -124.907274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.907274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.907274 (E_RNA) where: Base-Base interactions energy: -45.511 where: short stacking energy: -45.511 Base-Backbone interact. energy: -0.112 local terms energy: -79.284631 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -15.087 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: 10, replica: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -107.304491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.304491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.304491 (E_RNA) where: Base-Base interactions energy: -48.571 where: short stacking energy: -39.196 Base-Backbone interact. energy: 0.452 local terms energy: -59.185013 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -11.257 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -2.411 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: 1, replica: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -347.750308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.750308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.750308 (E_RNA) where: Base-Base interactions energy: -236.296 where: short stacking energy: -103.418 Base-Backbone interact. energy: -1.588 local terms energy: -109.866481 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -29.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -347.413087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.413087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.413087 (E_RNA) where: Base-Base interactions energy: -234.453 where: short stacking energy: -108.466 Base-Backbone interact. energy: 0.982 local terms energy: -113.941764 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -32.234 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: 3, replica: 3 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -328.803136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.803136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.803136 (E_RNA) where: Base-Base interactions energy: -211.701 where: short stacking energy: -105.265 Base-Backbone interact. energy: -0.002 local terms energy: -117.099617 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -15.615 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -34.510 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: 4, replica: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -301.123386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.123386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.123386 (E_RNA) where: Base-Base interactions energy: -192.556 where: short stacking energy: -100.295 Base-Backbone interact. energy: -0.026 local terms energy: -108.541511 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -30.208 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: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -252.390632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.390632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.390632 (E_RNA) where: Base-Base interactions energy: -158.982 where: short stacking energy: -83.121 Base-Backbone interact. energy: -0.345 local terms energy: -93.063653 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -19.542 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -25.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -280.246756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.246756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.246756 (E_RNA) where: Base-Base interactions energy: -179.962 where: short stacking energy: -95.860 Base-Backbone interact. energy: 0.128 local terms energy: -100.412636 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -15.679 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: 7, replica: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -184.285986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.285986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.285986 (E_RNA) where: Base-Base interactions energy: -110.527 where: short stacking energy: -64.574 Base-Backbone interact. energy: -0.328 local terms energy: -73.431606 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -14.226 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -9.894 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: 8, replica: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -110.789841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.789841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.789841 (E_RNA) where: Base-Base interactions energy: -44.024 where: short stacking energy: -44.024 Base-Backbone interact. energy: -0.452 local terms energy: -66.314344 where: bonds (distance) C4'-P energy: -14.953 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -16.829 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -0.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -115.790535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.790535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.790535 (E_RNA) where: Base-Base interactions energy: -42.100 where: short stacking energy: -42.100 Base-Backbone interact. energy: -0.186 local terms energy: -73.504549 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -6.557 tors. eta vs tors. theta energy: -3.332 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: 10, replica: 8 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -118.244304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.244304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.244304 (E_RNA) where: Base-Base interactions energy: -58.911 where: short stacking energy: -41.972 Base-Backbone interact. energy: -0.932 local terms energy: -58.401894 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -10.845 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -0.933 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: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -346.137175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.137175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.137175 (E_RNA) where: Base-Base interactions energy: -237.788 where: short stacking energy: -108.834 Base-Backbone interact. energy: -0.203 local terms energy: -108.145762 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -18.684 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -31.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -315.798405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.798405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.798405 (E_RNA) where: Base-Base interactions energy: -203.558 where: short stacking energy: -102.693 Base-Backbone interact. energy: -1.109 local terms energy: -111.131570 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -31.312 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: 3, replica: 10 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -340.586566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.586566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.586566 (E_RNA) where: Base-Base interactions energy: -234.076 where: short stacking energy: -105.482 Base-Backbone interact. energy: -0.620 local terms energy: -105.890028 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -33.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -280.335135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.335135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.335135 (E_RNA) where: Base-Base interactions energy: -177.195 where: short stacking energy: -89.080 Base-Backbone interact. energy: -0.271 local terms energy: -102.868703 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -22.996 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: 5, replica: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -269.595043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.595043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.595043 (E_RNA) where: Base-Base interactions energy: -176.301 where: short stacking energy: -78.012 Base-Backbone interact. energy: -1.452 local terms energy: -91.842156 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -19.815 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -19.531 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: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -252.235834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.235834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.235834 (E_RNA) where: Base-Base interactions energy: -162.509 where: short stacking energy: -97.498 Base-Backbone interact. energy: -1.185 local terms energy: -88.541849 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -14.080 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -24.954 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: 7, replica: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -175.487606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.487606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.487606 (E_RNA) where: Base-Base interactions energy: -100.790 where: short stacking energy: -58.445 Base-Backbone interact. energy: -0.358 local terms energy: -74.339631 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -11.431 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -9.282 tors. eta vs tors. theta energy: -15.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -116.319194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.319194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.319194 (E_RNA) where: Base-Base interactions energy: -43.928 where: short stacking energy: -38.897 Base-Backbone interact. energy: -0.155 local terms energy: -72.236447 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -15.698 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -1.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -124.191054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.191054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.191054 (E_RNA) where: Base-Base interactions energy: -55.016 where: short stacking energy: -48.870 Base-Backbone interact. energy: 0.049 local terms energy: -69.223641 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -5.906 tors. eta vs tors. theta energy: -5.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -116.479663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.479663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.479663 (E_RNA) where: Base-Base interactions energy: -45.092 where: short stacking energy: -44.953 Base-Backbone interact. energy: -0.159 local terms energy: -71.228249 where: bonds (distance) C4'-P energy: -16.547 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -3.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -353.596406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.596406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.596406 (E_RNA) where: Base-Base interactions energy: -234.882 where: short stacking energy: -103.119 Base-Backbone interact. energy: -0.855 local terms energy: -117.858654 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -33.471 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: 430 Temperature: 0.950000 Total energy: -317.866949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.866949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.866949 (E_RNA) where: Base-Base interactions energy: -205.723 where: short stacking energy: -100.064 Base-Backbone interact. energy: -0.320 local terms energy: -111.823450 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -31.301 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: 10 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -332.135781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.135781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.135781 (E_RNA) where: Base-Base interactions energy: -221.789 where: short stacking energy: -98.117 Base-Backbone interact. energy: -0.017 local terms energy: -110.329927 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -31.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -269.023487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.023487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.023487 (E_RNA) where: Base-Base interactions energy: -162.710 where: short stacking energy: -84.661 Base-Backbone interact. energy: -0.417 local terms energy: -105.895922 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -26.277 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: 5, replica: 9 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -271.339662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.339662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.339662 (E_RNA) where: Base-Base interactions energy: -173.052 where: short stacking energy: -88.259 Base-Backbone interact. energy: -0.418 local terms energy: -97.869233 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -26.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -231.213187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.213187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.213187 (E_RNA) where: Base-Base interactions energy: -144.954 where: short stacking energy: -78.649 Base-Backbone interact. energy: -0.469 local terms energy: -85.790689 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -15.196 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -16.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -171.753629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.753629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.753629 (E_RNA) where: Base-Base interactions energy: -97.522 where: short stacking energy: -53.308 Base-Backbone interact. energy: -0.101 local terms energy: -74.130121 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -15.078 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: -6.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -129.942829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.942829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.942829 (E_RNA) where: Base-Base interactions energy: -65.398 where: short stacking energy: -55.439 Base-Backbone interact. energy: -0.039 local terms energy: -64.505934 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -4.288 tors. eta vs tors. theta energy: -4.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -120.272898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.272898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.272898 (E_RNA) where: Base-Base interactions energy: -56.520 where: short stacking energy: -28.389 Base-Backbone interact. energy: 1.055 local terms energy: -64.808230 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -19.495 flat angles P-C4'-P energy: -14.372 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: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -105.387335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.387335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.387335 (E_RNA) where: Base-Base interactions energy: -45.137 where: short stacking energy: -39.283 Base-Backbone interact. energy: -0.566 local terms energy: -59.684623 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -12.286 flat angles C4'-P-C4' energy: -14.930 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -1.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -342.153410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.153410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.153410 (E_RNA) where: Base-Base interactions energy: -232.601 where: short stacking energy: -103.302 Base-Backbone interact. energy: -0.418 local terms energy: -109.134048 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -15.708 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -31.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -351.397851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.397851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.397851 (E_RNA) where: Base-Base interactions energy: -236.447 where: short stacking energy: -107.015 Base-Backbone interact. energy: -0.151 local terms energy: -114.799514 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -31.334 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: 3, replica: 3 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -310.842113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.842113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.842113 (E_RNA) where: Base-Base interactions energy: -199.000 where: short stacking energy: -96.225 Base-Backbone interact. energy: -0.009 local terms energy: -111.833516 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -30.248 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: 4, replica: 6 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -260.535741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.535741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.535741 (E_RNA) where: Base-Base interactions energy: -153.779 where: short stacking energy: -90.038 Base-Backbone interact. energy: -0.051 local terms energy: -106.705880 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -27.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -251.765053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.765053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.765053 (E_RNA) where: Base-Base interactions energy: -158.747 where: short stacking energy: -89.234 Base-Backbone interact. energy: -0.129 local terms energy: -92.888557 where: bonds (distance) C4'-P energy: -12.669 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -22.366 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -23.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -237.017880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.017880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.017880 (E_RNA) where: Base-Base interactions energy: -152.860 where: short stacking energy: -73.641 Base-Backbone interact. energy: -0.939 local terms energy: -83.218689 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -12.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -134.659961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.659961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.659961 (E_RNA) where: Base-Base interactions energy: -61.663 where: short stacking energy: -61.010 Base-Backbone interact. energy: 2.225 local terms energy: -75.221800 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -13.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -110.246197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.246197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.246197 (E_RNA) where: Base-Base interactions energy: -45.194 where: short stacking energy: -35.475 Base-Backbone interact. energy: -1.139 local terms energy: -63.913969 where: bonds (distance) C4'-P energy: -13.577 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -13.911 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: 9, replica: 2 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -121.781252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.781252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.781252 (E_RNA) where: Base-Base interactions energy: -39.814 where: short stacking energy: -38.256 Base-Backbone interact. energy: -0.622 local terms energy: -81.345328 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -15.671 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -6.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -103.936043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.936043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.936043 (E_RNA) where: Base-Base interactions energy: -38.096 where: short stacking energy: -35.647 Base-Backbone interact. energy: -0.074 local terms energy: -65.765999 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -14.232 flat angles C4'-P-C4' energy: -16.184 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -2.408 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: 1, replica: 10 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -355.024457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.024457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.024457 (E_RNA) where: Base-Base interactions energy: -241.577 where: short stacking energy: -106.384 Base-Backbone interact. energy: -0.992 local terms energy: -112.455746 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -32.307 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: 4 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -335.839768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.839768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.839768 (E_RNA) where: Base-Base interactions energy: -220.492 where: short stacking energy: -106.366 Base-Backbone interact. energy: -1.375 local terms energy: -113.973201 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -34.790 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: 3, replica: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -284.380086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.380086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.380086 (E_RNA) where: Base-Base interactions energy: -188.661 where: short stacking energy: -106.202 Base-Backbone interact. energy: -0.092 local terms energy: -95.627224 where: bonds (distance) C4'-P energy: -14.891 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -28.227 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: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -312.849392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.849392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.849392 (E_RNA) where: Base-Base interactions energy: -204.595 where: short stacking energy: -102.002 Base-Backbone interact. energy: -0.002 local terms energy: -108.252650 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -14.640 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -34.054 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: 9 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -273.929438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.929438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.929438 (E_RNA) where: Base-Base interactions energy: -182.545 where: short stacking energy: -95.823 Base-Backbone interact. energy: -0.041 local terms energy: -91.343409 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -21.448 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: 6, replica: 7 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -247.541805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.541805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.541805 (E_RNA) where: Base-Base interactions energy: -157.865 where: short stacking energy: -74.213 Base-Backbone interact. energy: -0.049 local terms energy: -89.628045 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -18.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -155.475338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.475338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.475338 (E_RNA) where: Base-Base interactions energy: -72.527 where: short stacking energy: -62.169 Base-Backbone interact. energy: -0.420 local terms energy: -82.527395 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -5.556 tors. eta vs tors. theta energy: -13.171 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: 8, replica: 5 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -132.003335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.003335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.003335 (E_RNA) where: Base-Base interactions energy: -52.009 where: short stacking energy: -52.009 Base-Backbone interact. energy: -0.336 local terms energy: -79.658348 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -13.431 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -10.773 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: 2 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -108.546568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.546568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.546568 (E_RNA) where: Base-Base interactions energy: -38.411 where: short stacking energy: -38.911 Base-Backbone interact. energy: -0.271 local terms energy: -69.864372 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -12.567 flat angles P-C4'-P energy: -11.876 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: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -101.581527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.581527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.581527 (E_RNA) where: Base-Base interactions energy: -38.956 where: short stacking energy: -35.710 Base-Backbone interact. energy: -0.755 local terms energy: -61.870051 where: bonds (distance) C4'-P energy: -9.317 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -2.050 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: 1, replica: 10 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -340.353345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.353345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.353345 (E_RNA) where: Base-Base interactions energy: -232.357 where: short stacking energy: -104.021 Base-Backbone interact. energy: -0.044 local terms energy: -107.951710 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -29.769 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: 4 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -341.428519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.428519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.428519 (E_RNA) where: Base-Base interactions energy: -223.311 where: short stacking energy: -106.578 Base-Backbone interact. energy: -0.706 local terms energy: -117.411456 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -18.651 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: 3, replica: 6 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -295.748676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.748676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.748676 (E_RNA) where: Base-Base interactions energy: -192.225 where: short stacking energy: -91.676 Base-Backbone interact. energy: -0.847 local terms energy: -102.677261 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -25.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -276.639580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.639580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.639580 (E_RNA) where: Base-Base interactions energy: -179.285 where: short stacking energy: -88.841 Base-Backbone interact. energy: -0.962 local terms energy: -96.392504 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -14.102 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -24.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -302.438060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.438060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.438060 (E_RNA) where: Base-Base interactions energy: -200.059 where: short stacking energy: -97.419 Base-Backbone interact. energy: -0.001 local terms energy: -102.378149 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -9.853 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -31.292 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: 6, replica: 7 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -241.552752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.552752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.552752 (E_RNA) where: Base-Base interactions energy: -150.125 where: short stacking energy: -69.674 Base-Backbone interact. energy: -0.499 local terms energy: -90.928714 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -17.314 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: 8 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -169.882304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.882304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.882304 (E_RNA) where: Base-Base interactions energy: -99.206 where: short stacking energy: -56.287 Base-Backbone interact. energy: -0.820 local terms energy: -69.855753 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -7.476 tors. eta vs tors. theta energy: -8.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -117.358158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.358158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.358158 (E_RNA) where: Base-Base interactions energy: -48.855 where: short stacking energy: -38.331 Base-Backbone interact. energy: 0.091 local terms energy: -68.594498 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -14.277 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -4.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -133.234703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.234703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.234703 (E_RNA) where: Base-Base interactions energy: -53.804 where: short stacking energy: -51.262 Base-Backbone interact. energy: -0.227 local terms energy: -79.203359 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -7.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -119.220788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.220788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.220788 (E_RNA) where: Base-Base interactions energy: -55.224 where: short stacking energy: -52.358 Base-Backbone interact. energy: -0.282 local terms energy: -63.714756 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -14.499 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -3.942 tors. eta vs tors. theta energy: -1.907 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: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -343.887514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.887514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.887514 (E_RNA) where: Base-Base interactions energy: -226.407 where: short stacking energy: -108.605 Base-Backbone interact. energy: -0.385 local terms energy: -117.095340 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -33.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -332.848508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.848508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.848508 (E_RNA) where: Base-Base interactions energy: -220.173 where: short stacking energy: -105.097 Base-Backbone interact. energy: -0.030 local terms energy: -112.645590 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -31.741 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: 3, replica: 9 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -290.562095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.562095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.562095 (E_RNA) where: Base-Base interactions energy: -186.284 where: short stacking energy: -94.650 Base-Backbone interact. energy: -0.876 local terms energy: -103.401406 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -25.151 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: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -296.008400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.008400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.008400 (E_RNA) where: Base-Base interactions energy: -195.521 where: short stacking energy: -91.634 Base-Backbone interact. energy: -0.032 local terms energy: -100.455390 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -25.705 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: 5, replica: 3 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -308.883794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.883794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.883794 (E_RNA) where: Base-Base interactions energy: -206.979 where: short stacking energy: -96.638 Base-Backbone interact. energy: 0.814 local terms energy: -102.719275 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -18.213 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -30.202 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: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -255.830970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.830970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.830970 (E_RNA) where: Base-Base interactions energy: -164.147 where: short stacking energy: -77.419 Base-Backbone interact. energy: -0.892 local terms energy: -90.792019 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -20.180 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -19.655 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: 7, replica: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -138.570210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.570210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.570210 (E_RNA) where: Base-Base interactions energy: -63.600 where: short stacking energy: -60.910 Base-Backbone interact. energy: -0.096 local terms energy: -74.874921 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -13.195 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -10.094 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: 8, replica: 8 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -176.675291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.675291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.675291 (E_RNA) where: Base-Base interactions energy: -96.139 where: short stacking energy: -57.227 Base-Backbone interact. energy: -0.138 local terms energy: -80.398670 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -16.226 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -7.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -102.707002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.707002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.707002 (E_RNA) where: Base-Base interactions energy: -36.173 where: short stacking energy: -36.173 Base-Backbone interact. energy: -0.090 local terms energy: -66.443940 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -4.169 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: 434 Temperature: 1.350000 Total energy: -103.229427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.229427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.229427 (E_RNA) where: Base-Base interactions energy: -43.116 where: short stacking energy: -41.772 Base-Backbone interact. energy: -0.297 local terms energy: -59.816343 where: bonds (distance) C4'-P energy: -9.952 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -11.457 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -2.934 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: 1, replica: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -335.383171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.383171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.383171 (E_RNA) where: Base-Base interactions energy: -223.156 where: short stacking energy: -108.552 Base-Backbone interact. energy: -0.014 local terms energy: -112.213798 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -30.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -296.616003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.616003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.616003 (E_RNA) where: Base-Base interactions energy: -187.218 where: short stacking energy: -106.217 Base-Backbone interact. energy: -0.003 local terms energy: -109.394929 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -29.040 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: 3, replica: 10 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -336.248525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.248525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.248525 (E_RNA) where: Base-Base interactions energy: -220.639 where: short stacking energy: -106.981 Base-Backbone interact. energy: -0.033 local terms energy: -115.576190 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -32.697 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: 6 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -301.927729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.927729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.927729 (E_RNA) where: Base-Base interactions energy: -203.159 where: short stacking energy: -106.395 Base-Backbone interact. energy: -0.296 local terms energy: -98.472823 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -28.762 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: 5, replica: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -316.493494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.493494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.493494 (E_RNA) where: Base-Base interactions energy: -209.971 where: short stacking energy: -105.973 Base-Backbone interact. energy: -0.010 local terms energy: -106.513167 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -34.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -244.372829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.372829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.372829 (E_RNA) where: Base-Base interactions energy: -152.690 where: short stacking energy: -72.642 Base-Backbone interact. energy: 0.540 local terms energy: -92.223272 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -19.960 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: 7, replica: 2 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -149.682946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.682946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.682946 (E_RNA) where: Base-Base interactions energy: -63.729 where: short stacking energy: -50.168 Base-Backbone interact. energy: -0.794 local terms energy: -85.159525 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -9.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -176.043614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.043614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.043614 (E_RNA) where: Base-Base interactions energy: -89.324 where: short stacking energy: -44.083 Base-Backbone interact. energy: -0.017 local terms energy: -86.702543 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -8.411 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: 9, replica: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -101.769343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.769343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.769343 (E_RNA) where: Base-Base interactions energy: -36.669 where: short stacking energy: -34.341 Base-Backbone interact. energy: -0.315 local terms energy: -64.785336 where: bonds (distance) C4'-P energy: -14.539 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -0.370 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: 435 Temperature: 1.350000 Total energy: -110.186447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.186447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.186447 (E_RNA) where: Base-Base interactions energy: -35.054 where: short stacking energy: -30.598 Base-Backbone interact. energy: -0.368 local terms energy: -74.764294 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -15.371 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -0.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -355.389650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.389650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.389650 (E_RNA) where: Base-Base interactions energy: -238.690 where: short stacking energy: -111.848 Base-Backbone interact. energy: -1.474 local terms energy: -115.225239 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -19.090 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: 2, replica: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -306.411681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.411681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.411681 (E_RNA) where: Base-Base interactions energy: -200.647 where: short stacking energy: -108.651 Base-Backbone interact. energy: -0.014 local terms energy: -105.751131 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -30.443 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: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -336.676901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.676901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.676901 (E_RNA) where: Base-Base interactions energy: -226.433 where: short stacking energy: -108.505 Base-Backbone interact. energy: -1.990 local terms energy: -108.254309 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -31.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -299.846396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.846396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.846396 (E_RNA) where: Base-Base interactions energy: -198.393 where: short stacking energy: -99.240 Base-Backbone interact. energy: -0.398 local terms energy: -101.055632 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -17.284 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -28.617 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: 5, replica: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -306.835006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.835006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.835006 (E_RNA) where: Base-Base interactions energy: -202.527 where: short stacking energy: -97.215 Base-Backbone interact. energy: -0.084 local terms energy: -104.223375 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -28.152 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: 6, replica: 7 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -258.453129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.453129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.453129 (E_RNA) where: Base-Base interactions energy: -165.448 where: short stacking energy: -87.904 Base-Backbone interact. energy: -0.498 local terms energy: -92.506289 where: bonds (distance) C4'-P energy: -9.578 bonds (distance) P-C4' energy: -18.120 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -28.729 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: 7, replica: 8 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -202.837316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.837316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.837316 (E_RNA) where: Base-Base interactions energy: -111.913 where: short stacking energy: -62.666 Base-Backbone interact. energy: -0.212 local terms energy: -90.711599 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -10.413 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: 8, replica: 2 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -114.124187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.124187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.124187 (E_RNA) where: Base-Base interactions energy: -45.554 where: short stacking energy: -42.889 Base-Backbone interact. energy: -0.438 local terms energy: -68.132438 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -9.626 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -3.332 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: 5 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -117.548605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.548605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.548605 (E_RNA) where: Base-Base interactions energy: -52.278 where: short stacking energy: -51.509 Base-Backbone interact. energy: -1.355 local terms energy: -63.916246 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -11.949 flat angles P-C4'-P energy: -4.877 tors. eta vs tors. theta energy: -3.787 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: 10, replica: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -98.062597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.062597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.062597 (E_RNA) where: Base-Base interactions energy: -39.227 where: short stacking energy: -39.627 Base-Backbone interact. energy: -0.180 local terms energy: -58.654976 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -11.539 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: 0.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -348.650621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.650621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.650621 (E_RNA) where: Base-Base interactions energy: -241.119 where: short stacking energy: -109.960 Base-Backbone interact. energy: -0.606 local terms energy: -106.925975 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -32.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -302.866295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.866295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.866295 (E_RNA) where: Base-Base interactions energy: -198.933 where: short stacking energy: -103.194 Base-Backbone interact. energy: 0.616 local terms energy: -104.549394 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -18.046 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -27.600 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: 3, replica: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -347.401078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.401078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.401078 (E_RNA) where: Base-Base interactions energy: -239.760 where: short stacking energy: -108.160 Base-Backbone interact. energy: -0.001 local terms energy: -107.639421 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -17.562 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -32.389 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: 437 Temperature: 1.050000 Total energy: -310.778924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.778924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.778924 (E_RNA) where: Base-Base interactions energy: -210.006 where: short stacking energy: -88.802 Base-Backbone interact. energy: -0.844 local terms energy: -99.929331 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -13.723 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -25.469 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: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -294.128035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.128035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.128035 (E_RNA) where: Base-Base interactions energy: -188.652 where: short stacking energy: -88.575 Base-Backbone interact. energy: -0.393 local terms energy: -105.082922 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -26.795 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: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -228.039194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.039194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.039194 (E_RNA) where: Base-Base interactions energy: -137.069 where: short stacking energy: -79.820 Base-Backbone interact. energy: -0.369 local terms energy: -90.601530 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -12.096 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: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -206.297731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.297731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.297731 (E_RNA) where: Base-Base interactions energy: -124.547 where: short stacking energy: -71.768 Base-Backbone interact. energy: -1.930 local terms energy: -79.820818 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -10.392 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: 5 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -119.480317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.480317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.480317 (E_RNA) where: Base-Base interactions energy: -43.014 where: short stacking energy: -43.014 Base-Backbone interact. energy: -0.232 local terms energy: -76.233979 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -18.186 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -4.760 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: 2 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -112.954420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.954420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.954420 (E_RNA) where: Base-Base interactions energy: -54.736 where: short stacking energy: -36.912 Base-Backbone interact. energy: 2.238 local terms energy: -60.456308 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -10.737 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -8.372 tors. eta vs tors. theta energy: -4.964 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: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -110.899452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.899452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.899452 (E_RNA) where: Base-Base interactions energy: -52.711 where: short stacking energy: -41.462 Base-Backbone interact. energy: -0.160 local terms energy: -58.028514 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -3.044 tors. eta vs tors. theta energy: 1.973 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: 1, replica: 4 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -350.305045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.305045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.305045 (E_RNA) where: Base-Base interactions energy: -235.289 where: short stacking energy: -113.101 Base-Backbone interact. energy: -1.689 local terms energy: -113.327159 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -34.621 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: 9 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -298.574719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.574719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.574719 (E_RNA) where: Base-Base interactions energy: -185.037 where: short stacking energy: -95.244 Base-Backbone interact. energy: -1.132 local terms energy: -112.405404 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -27.670 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: 3, replica: 10 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -334.817440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.817440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.817440 (E_RNA) where: Base-Base interactions energy: -226.195 where: short stacking energy: -103.855 Base-Backbone interact. energy: -0.564 local terms energy: -108.058061 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -30.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -327.128859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.128859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.128859 (E_RNA) where: Base-Base interactions energy: -216.174 where: short stacking energy: -110.074 Base-Backbone interact. energy: -0.007 local terms energy: -110.947968 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -32.781 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: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -241.601955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.601955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.601955 (E_RNA) where: Base-Base interactions energy: -158.674 where: short stacking energy: -81.900 Base-Backbone interact. energy: -0.094 local terms energy: -82.833954 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -16.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -283.778184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.778184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.778184 (E_RNA) where: Base-Base interactions energy: -181.773 where: short stacking energy: -88.136 Base-Backbone interact. energy: -0.096 local terms energy: -101.908968 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -26.908 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: 7, replica: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -210.727311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.727311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.727311 (E_RNA) where: Base-Base interactions energy: -132.327 where: short stacking energy: -79.996 Base-Backbone interact. energy: -0.393 local terms energy: -78.007938 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -5.328 tors. eta vs tors. theta energy: -16.978 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: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -114.788222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.788222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.788222 (E_RNA) where: Base-Base interactions energy: -40.656 where: short stacking energy: -40.656 Base-Backbone interact. energy: -0.140 local terms energy: -73.991988 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -17.916 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -5.210 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: 1 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -117.877096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.877096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.877096 (E_RNA) where: Base-Base interactions energy: -44.788 where: short stacking energy: -44.921 Base-Backbone interact. energy: -0.219 local terms energy: -72.869203 where: bonds (distance) C4'-P energy: -12.385 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -4.168 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: 10, replica: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -103.226030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.226030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.226030 (E_RNA) where: Base-Base interactions energy: -36.655 where: short stacking energy: -30.933 Base-Backbone interact. energy: 2.811 local terms energy: -69.381853 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -12.611 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: 1, replica: 4 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -346.730253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.730253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.730253 (E_RNA) where: Base-Base interactions energy: -230.209 where: short stacking energy: -111.110 Base-Backbone interact. energy: -0.459 local terms energy: -116.061929 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -31.393 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: 2, replica: 10 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -337.267073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.267073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.267073 (E_RNA) where: Base-Base interactions energy: -221.601 where: short stacking energy: -104.288 Base-Backbone interact. energy: -0.392 local terms energy: -115.274141 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -30.842 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: 9 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -288.066000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.066000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.066000 (E_RNA) where: Base-Base interactions energy: -178.400 where: short stacking energy: -103.951 Base-Backbone interact. energy: -0.097 local terms energy: -109.569608 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -31.654 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: 3 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -312.857746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.857746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.857746 (E_RNA) where: Base-Base interactions energy: -207.881 where: short stacking energy: -98.302 Base-Backbone interact. energy: -0.051 local terms energy: -104.926434 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -30.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -243.949769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.949769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.949769 (E_RNA) where: Base-Base interactions energy: -144.481 where: short stacking energy: -84.357 Base-Backbone interact. energy: -0.321 local terms energy: -99.147698 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -23.067 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: 6 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -283.180445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.180445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.180445 (E_RNA) where: Base-Base interactions energy: -181.681 where: short stacking energy: -85.852 Base-Backbone interact. energy: -0.105 local terms energy: -101.393570 where: bonds (distance) C4'-P energy: -14.319 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -25.773 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: 7, replica: 8 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -202.499518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.499518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.499518 (E_RNA) where: Base-Base interactions energy: -118.325 where: short stacking energy: -67.446 Base-Backbone interact. energy: -1.149 local terms energy: -83.025711 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -16.379 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -14.163 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: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -118.206866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.206866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.206866 (E_RNA) where: Base-Base interactions energy: -57.891 where: short stacking energy: -52.954 Base-Backbone interact. energy: -0.401 local terms energy: -59.914843 where: bonds (distance) C4'-P energy: -7.948 bonds (distance) P-C4' energy: -15.028 flat angles C4'-P-C4' energy: -10.503 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -12.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -106.171690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.171690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.171690 (E_RNA) where: Base-Base interactions energy: -48.900 where: short stacking energy: -46.318 Base-Backbone interact. energy: -0.273 local terms energy: -56.998533 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -17.251 flat angles C4'-P-C4' energy: -17.553 flat angles P-C4'-P energy: -5.576 tors. eta vs tors. theta energy: 0.376 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: 10, replica: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -96.695733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.695733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.695733 (E_RNA) where: Base-Base interactions energy: -40.175 where: short stacking energy: -36.380 Base-Backbone interact. energy: -0.426 local terms energy: -56.093773 where: bonds (distance) C4'-P energy: -14.319 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -14.899 flat angles P-C4'-P energy: -9.051 tors. eta vs tors. theta energy: 1.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -348.361288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.361288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.361288 (E_RNA) where: Base-Base interactions energy: -231.843 where: short stacking energy: -106.462 Base-Backbone interact. energy: -1.042 local terms energy: -115.476204 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -32.986 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: 2, replica: 10 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -341.448031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.448031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.448031 (E_RNA) where: Base-Base interactions energy: -229.613 where: short stacking energy: -99.102 Base-Backbone interact. energy: -2.742 local terms energy: -109.092547 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -17.685 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: 3, replica: 3 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -317.865872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.865872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.865872 (E_RNA) where: Base-Base interactions energy: -214.104 where: short stacking energy: -103.205 Base-Backbone interact. energy: -0.313 local terms energy: -103.449309 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -27.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -273.062994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.062994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.062994 (E_RNA) where: Base-Base interactions energy: -169.950 where: short stacking energy: -96.351 Base-Backbone interact. energy: -0.185 local terms energy: -102.928671 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -25.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -282.128857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.128857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.128857 (E_RNA) where: Base-Base interactions energy: -181.150 where: short stacking energy: -87.135 Base-Backbone interact. energy: -1.043 local terms energy: -99.935883 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -26.542 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: 7 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -230.712066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.712066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.712066 (E_RNA) where: Base-Base interactions energy: -148.649 where: short stacking energy: -63.250 Base-Backbone interact. energy: -0.706 local terms energy: -81.357576 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -17.196 flat angles P-C4'-P energy: -12.778 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: 7, replica: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -183.283175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.283175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.283175 (E_RNA) where: Base-Base interactions energy: -110.681 where: short stacking energy: -63.162 Base-Backbone interact. energy: -0.660 local terms energy: -71.942682 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -16.097 flat angles C4'-P-C4' energy: -15.931 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -10.237 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: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -125.947153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.947153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.947153 (E_RNA) where: Base-Base interactions energy: -48.550 where: short stacking energy: -48.550 Base-Backbone interact. energy: -0.055 local terms energy: -77.341808 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -16.142 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -9.327 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: 5 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -123.098787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.098787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.098787 (E_RNA) where: Base-Base interactions energy: -53.046 where: short stacking energy: -37.941 Base-Backbone interact. energy: 0.650 local terms energy: -70.703053 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -11.026 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -8.291 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: 10, replica: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -101.183150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.183150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.183150 (E_RNA) where: Base-Base interactions energy: -43.341 where: short stacking energy: -39.358 Base-Backbone interact. energy: -0.791 local terms energy: -57.051292 where: bonds (distance) C4'-P energy: -14.610 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -19.611 flat angles P-C4'-P energy: -3.021 tors. eta vs tors. theta energy: -2.289 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: 1, replica: 4 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -345.766841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.766841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.766841 (E_RNA) where: Base-Base interactions energy: -233.380 where: short stacking energy: -107.304 Base-Backbone interact. energy: -1.741 local terms energy: -110.645072 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -32.567 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: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -325.917267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.917267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.917267 (E_RNA) where: Base-Base interactions energy: -219.979 where: short stacking energy: -99.715 Base-Backbone interact. energy: -1.977 local terms energy: -103.960499 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -31.142 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: 3, replica: 3 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -313.094794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.094794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.094794 (E_RNA) where: Base-Base interactions energy: -201.258 where: short stacking energy: -94.618 Base-Backbone interact. energy: -0.394 local terms energy: -111.442847 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -29.243 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: 6 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -297.743690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.743690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.743690 (E_RNA) where: Base-Base interactions energy: -197.006 where: short stacking energy: -102.946 Base-Backbone interact. energy: -0.130 local terms energy: -100.607473 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -25.384 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: 9 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -265.965117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.965117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.965117 (E_RNA) where: Base-Base interactions energy: -168.798 where: short stacking energy: -92.868 Base-Backbone interact. energy: -0.821 local terms energy: -96.346315 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -16.815 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: 6, replica: 7 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -242.172543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.172543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.172543 (E_RNA) where: Base-Base interactions energy: -156.495 where: short stacking energy: -79.560 Base-Backbone interact. energy: -0.226 local terms energy: -85.452006 where: bonds (distance) C4'-P energy: -10.845 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -21.319 flat angles P-C4'-P energy: -14.752 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: 7, replica: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -202.309561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.309561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.309561 (E_RNA) where: Base-Base interactions energy: -119.076 where: short stacking energy: -73.518 Base-Backbone interact. energy: -0.090 local terms energy: -83.143828 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -13.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -114.461002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.461002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.461002 (E_RNA) where: Base-Base interactions energy: -45.423 where: short stacking energy: -43.863 Base-Backbone interact. energy: -0.449 local terms energy: -68.589341 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -10.153 tors. eta vs tors. theta energy: -5.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -126.228449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.228449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.228449 (E_RNA) where: Base-Base interactions energy: -63.184 where: short stacking energy: -55.551 Base-Backbone interact. energy: -0.360 local terms energy: -62.684953 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: -3.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -109.902762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.902762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.902762 (E_RNA) where: Base-Base interactions energy: -46.842 where: short stacking energy: -42.711 Base-Backbone interact. energy: -0.386 local terms energy: -62.674650 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -15.524 flat angles P-C4'-P energy: -8.244 tors. eta vs tors. theta energy: -1.098 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: 10 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -340.499376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.499376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.499376 (E_RNA) where: Base-Base interactions energy: -224.174 where: short stacking energy: -107.910 Base-Backbone interact. energy: -0.080 local terms energy: -116.245605 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -32.965 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: 4 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -334.245420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.245420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.245420 (E_RNA) where: Base-Base interactions energy: -225.765 where: short stacking energy: -102.842 Base-Backbone interact. energy: -1.160 local terms energy: -107.320307 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -28.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -303.792273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.792273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.792273 (E_RNA) where: Base-Base interactions energy: -193.782 where: short stacking energy: -101.289 Base-Backbone interact. energy: -0.674 local terms energy: -109.336061 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -29.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -313.502788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.502788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.502788 (E_RNA) where: Base-Base interactions energy: -209.430 where: short stacking energy: -110.289 Base-Backbone interact. energy: -0.039 local terms energy: -104.033342 where: bonds (distance) C4'-P energy: -11.536 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -33.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -283.016068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.016068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.016068 (E_RNA) where: Base-Base interactions energy: -190.485 where: short stacking energy: -93.481 Base-Backbone interact. energy: -1.084 local terms energy: -91.446306 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -23.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -233.702776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.702776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.702776 (E_RNA) where: Base-Base interactions energy: -143.684 where: short stacking energy: -85.728 Base-Backbone interact. energy: -0.508 local terms energy: -89.510864 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -16.063 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -19.834 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: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -195.653859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.653859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.653859 (E_RNA) where: Base-Base interactions energy: -111.947 where: short stacking energy: -67.941 Base-Backbone interact. energy: -0.873 local terms energy: -82.833531 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -16.687 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: 8, replica: 5 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -138.222858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.222858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.222858 (E_RNA) where: Base-Base interactions energy: -55.575 where: short stacking energy: -51.280 Base-Backbone interact. energy: -0.153 local terms energy: -82.495532 where: bonds (distance) C4'-P energy: -12.164 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -10.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -116.469369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.469369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.469369 (E_RNA) where: Base-Base interactions energy: -50.371 where: short stacking energy: -50.371 Base-Backbone interact. energy: -0.077 local terms energy: -66.021314 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -15.359 flat angles P-C4'-P energy: -5.370 tors. eta vs tors. theta energy: -7.953 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: 10, replica: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -108.539321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.539321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.539321 (E_RNA) where: Base-Base interactions energy: -35.972 where: short stacking energy: -31.047 Base-Backbone interact. energy: 1.410 local terms energy: -73.976736 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -18.188 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -6.522 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: 1, replica: 10 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -349.523931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.523931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.523931 (E_RNA) where: Base-Base interactions energy: -233.920 where: short stacking energy: -109.029 Base-Backbone interact. energy: -0.353 local terms energy: -115.251038 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -21.774 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -33.812 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: 4 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -346.582780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.582780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.582780 (E_RNA) where: Base-Base interactions energy: -233.692 where: short stacking energy: -111.294 Base-Backbone interact. energy: -0.117 local terms energy: -112.773764 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -31.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -314.910106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.910106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.910106 (E_RNA) where: Base-Base interactions energy: -204.904 where: short stacking energy: -93.297 Base-Backbone interact. energy: -0.578 local terms energy: -109.427742 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -30.064 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: 4, replica: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -313.398534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.398534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.398534 (E_RNA) where: Base-Base interactions energy: -209.498 where: short stacking energy: -109.116 Base-Backbone interact. energy: -0.316 local terms energy: -103.584514 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -15.971 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -31.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -283.786140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.786140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.786140 (E_RNA) where: Base-Base interactions energy: -192.023 where: short stacking energy: -91.011 Base-Backbone interact. energy: 0.143 local terms energy: -91.905529 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -22.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -233.608701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.608701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.608701 (E_RNA) where: Base-Base interactions energy: -141.623 where: short stacking energy: -74.610 Base-Backbone interact. energy: -1.683 local terms energy: -90.302762 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -19.542 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: 443 Temperature: 1.200000 Total energy: -120.004020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.004020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.004020 (E_RNA) where: Base-Base interactions energy: -49.434 where: short stacking energy: -42.143 Base-Backbone interact. energy: -0.222 local terms energy: -70.348218 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -13.085 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -3.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -121.589714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.589714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.589714 (E_RNA) where: Base-Base interactions energy: -49.761 where: short stacking energy: -44.306 Base-Backbone interact. energy: -0.299 local terms energy: -71.529081 where: bonds (distance) C4'-P energy: -12.109 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -10.938 tors. eta vs tors. theta energy: -11.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -105.042901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.042901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.042901 (E_RNA) where: Base-Base interactions energy: -41.470 where: short stacking energy: -34.555 Base-Backbone interact. energy: -0.518 local terms energy: -63.054433 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: -3.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -116.391340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.391340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.391340 (E_RNA) where: Base-Base interactions energy: -44.408 where: short stacking energy: -44.408 Base-Backbone interact. energy: 0.604 local terms energy: -72.587401 where: bonds (distance) C4'-P energy: -13.956 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -12.507 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -8.635 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: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -341.112868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.112868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.112868 (E_RNA) where: Base-Base interactions energy: -233.321 where: short stacking energy: -105.421 Base-Backbone interact. energy: -1.431 local terms energy: -106.361350 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -31.347 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: 2, replica: 10 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -333.286838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.286838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.286838 (E_RNA) where: Base-Base interactions energy: -224.694 where: short stacking energy: -107.682 Base-Backbone interact. energy: -0.502 local terms energy: -108.091071 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -32.314 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: 3, replica: 6 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -306.424297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.424297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.424297 (E_RNA) where: Base-Base interactions energy: -206.852 where: short stacking energy: -93.641 Base-Backbone interact. energy: -0.302 local terms energy: -99.269854 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -27.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -308.800162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.800162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.800162 (E_RNA) where: Base-Base interactions energy: -207.953 where: short stacking energy: -98.528 Base-Backbone interact. energy: 0.031 local terms energy: -100.877341 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -15.936 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -27.821 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: 7 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -275.410120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.410120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.410120 (E_RNA) where: Base-Base interactions energy: -181.806 where: short stacking energy: -88.599 Base-Backbone interact. energy: -0.365 local terms energy: -93.238547 where: bonds (distance) C4'-P energy: -11.338 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -23.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -254.437756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.437756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.437756 (E_RNA) where: Base-Base interactions energy: -156.991 where: short stacking energy: -90.081 Base-Backbone interact. energy: -0.439 local terms energy: -97.007486 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -19.386 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: 2 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -134.737791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.737791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.737791 (E_RNA) where: Base-Base interactions energy: -63.488 where: short stacking energy: -55.699 Base-Backbone interact. energy: 1.496 local terms energy: -72.744907 where: bonds (distance) C4'-P energy: -11.259 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -12.042 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: 8, replica: 8 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -114.580824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.580824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.580824 (E_RNA) where: Base-Base interactions energy: -45.391 where: short stacking energy: -40.417 Base-Backbone interact. energy: -0.462 local terms energy: -68.727840 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: 1.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -115.072318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.072318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.072318 (E_RNA) where: Base-Base interactions energy: -48.650 where: short stacking energy: -32.690 Base-Backbone interact. energy: -1.223 local terms energy: -65.199727 where: bonds (distance) C4'-P energy: -8.724 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -8.122 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: 10, replica: 5 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -112.866934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.866934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.866934 (E_RNA) where: Base-Base interactions energy: -55.107 where: short stacking energy: -45.888 Base-Backbone interact. energy: -0.126 local terms energy: -57.633684 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -10.312 flat angles C4'-P-C4' energy: -15.747 flat angles P-C4'-P energy: -4.649 tors. eta vs tors. theta energy: -10.872 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: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -351.115773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.115773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.115773 (E_RNA) where: Base-Base interactions energy: -235.068 where: short stacking energy: -109.307 Base-Backbone interact. energy: -0.296 local terms energy: -115.751613 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -32.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -307.905020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.905020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.905020 (E_RNA) where: Base-Base interactions energy: -196.303 where: short stacking energy: -97.546 Base-Backbone interact. energy: -1.046 local terms energy: -110.556350 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -28.856 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: 10 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -313.629741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.629741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.629741 (E_RNA) where: Base-Base interactions energy: -210.406 where: short stacking energy: -95.803 Base-Backbone interact. energy: -2.280 local terms energy: -100.943460 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -26.761 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: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -304.949442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.949442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.949442 (E_RNA) where: Base-Base interactions energy: -202.675 where: short stacking energy: -101.113 Base-Backbone interact. energy: -0.017 local terms energy: -102.258097 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -26.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -278.530132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.530132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.530132 (E_RNA) where: Base-Base interactions energy: -194.067 where: short stacking energy: -74.442 Base-Backbone interact. energy: -0.758 local terms energy: -83.705454 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: -19.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -254.610121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.610121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.610121 (E_RNA) where: Base-Base interactions energy: -158.024 where: short stacking energy: -91.541 Base-Backbone interact. energy: -0.328 local terms energy: -96.257584 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -23.136 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: 2 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -129.035557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.035557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.035557 (E_RNA) where: Base-Base interactions energy: -48.795 where: short stacking energy: -48.795 Base-Backbone interact. energy: 0.548 local terms energy: -80.788230 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -9.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -164.853074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.853074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.853074 (E_RNA) where: Base-Base interactions energy: -85.934 where: short stacking energy: -47.813 Base-Backbone interact. energy: -1.789 local terms energy: -77.130672 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -11.777 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -4.376 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: 9, replica: 8 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -120.229351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.229351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.229351 (E_RNA) where: Base-Base interactions energy: -43.483 where: short stacking energy: -43.483 Base-Backbone interact. energy: -0.049 local terms energy: -76.696497 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -10.235 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: 5 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -120.036536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.036536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.036536 (E_RNA) where: Base-Base interactions energy: -47.948 where: short stacking energy: -46.212 Base-Backbone interact. energy: -0.071 local terms energy: -72.018290 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -7.282 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: 4 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -353.873889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.873889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.873889 (E_RNA) where: Base-Base interactions energy: -242.676 where: short stacking energy: -114.949 Base-Backbone interact. energy: -0.860 local terms energy: -110.338693 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -17.419 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: 2, replica: 6 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -309.440671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.440671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.440671 (E_RNA) where: Base-Base interactions energy: -196.179 where: short stacking energy: -107.337 Base-Backbone interact. energy: -0.388 local terms energy: -112.873963 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -31.561 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: 3, replica: 10 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -332.043932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.043932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.043932 (E_RNA) where: Base-Base interactions energy: -220.822 where: short stacking energy: -99.958 Base-Backbone interact. energy: -1.348 local terms energy: -109.873858 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -27.607 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: 446 Temperature: 1.050000 Total energy: -316.193253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.193253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.193253 (E_RNA) where: Base-Base interactions energy: -205.913 where: short stacking energy: -106.653 Base-Backbone interact. energy: -0.013 local terms energy: -110.266905 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -29.712 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: 9 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -246.065165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.065165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.065165 (E_RNA) where: Base-Base interactions energy: -159.683 where: short stacking energy: -89.525 Base-Backbone interact. energy: -0.314 local terms energy: -86.067802 where: bonds (distance) C4'-P energy: -9.975 bonds (distance) P-C4' energy: -18.050 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -20.339 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: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -258.302009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.302009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.302009 (E_RNA) where: Base-Base interactions energy: -170.327 where: short stacking energy: -83.921 Base-Backbone interact. energy: -0.036 local terms energy: -87.939316 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -21.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -189.253482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.253482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.253482 (E_RNA) where: Base-Base interactions energy: -102.116 where: short stacking energy: -58.620 Base-Backbone interact. energy: -2.196 local terms energy: -84.941425 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -7.511 tors. eta vs tors. theta energy: -15.449 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: 8, replica: 2 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -119.692872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.692872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.692872 (E_RNA) where: Base-Base interactions energy: -55.314 where: short stacking energy: -49.244 Base-Backbone interact. energy: 0.061 local terms energy: -64.439787 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -15.782 flat angles P-C4'-P energy: -10.136 tors. eta vs tors. theta energy: -3.331 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: 9, replica: 8 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -107.113485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.113485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.113485 (E_RNA) where: Base-Base interactions energy: -45.956 where: short stacking energy: -45.692 Base-Backbone interact. energy: -0.210 local terms energy: -60.946918 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -14.359 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -3.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -103.388560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.388560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.388560 (E_RNA) where: Base-Base interactions energy: -30.780 where: short stacking energy: -25.795 Base-Backbone interact. energy: -0.656 local terms energy: -71.953209 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -17.578 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -0.080 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: 4 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -350.653539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.653539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.653539 (E_RNA) where: Base-Base interactions energy: -240.395 where: short stacking energy: -110.406 Base-Backbone interact. energy: -1.041 local terms energy: -109.217991 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -33.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -338.640519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.640519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.640519 (E_RNA) where: Base-Base interactions energy: -225.759 where: short stacking energy: -103.692 Base-Backbone interact. energy: -0.119 local terms energy: -112.761988 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -32.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -302.310356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.310356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.310356 (E_RNA) where: Base-Base interactions energy: -195.011 where: short stacking energy: -89.562 Base-Backbone interact. energy: 1.435 local terms energy: -108.734769 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -29.075 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: 4, replica: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -312.031527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.031527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.031527 (E_RNA) where: Base-Base interactions energy: -211.077 where: short stacking energy: -109.016 Base-Backbone interact. energy: -0.006 local terms energy: -100.948086 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -15.907 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -31.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -241.893040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.893040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.893040 (E_RNA) where: Base-Base interactions energy: -143.701 where: short stacking energy: -80.546 Base-Backbone interact. energy: -0.083 local terms energy: -98.108482 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -23.255 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -22.394 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: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -272.879616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.879616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.879616 (E_RNA) where: Base-Base interactions energy: -194.282 where: short stacking energy: -78.330 Base-Backbone interact. energy: 1.144 local terms energy: -79.741544 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -15.355 flat angles C4'-P-C4' energy: -15.351 flat angles P-C4'-P energy: -5.099 tors. eta vs tors. theta energy: -21.271 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: 7, replica: 1 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -199.112568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.112568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.112568 (E_RNA) where: Base-Base interactions energy: -112.488 where: short stacking energy: -64.015 Base-Backbone interact. energy: -0.288 local terms energy: -86.336248 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -20.599 flat angles P-C4'-P energy: -8.807 tors. eta vs tors. theta energy: -14.652 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: 8, replica: 8 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -111.688465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.688465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.688465 (E_RNA) where: Base-Base interactions energy: -43.845 where: short stacking energy: -42.483 Base-Backbone interact. energy: -0.381 local terms energy: -67.462950 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -14.694 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: 2.396 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: 2 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -116.779254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.779254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.779254 (E_RNA) where: Base-Base interactions energy: -46.202 where: short stacking energy: -38.657 Base-Backbone interact. energy: -0.263 local terms energy: -70.315086 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -17.923 flat angles P-C4'-P energy: -9.038 tors. eta vs tors. theta energy: -8.220 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: 10, replica: 5 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -107.611987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.611987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.611987 (E_RNA) where: Base-Base interactions energy: -48.651 where: short stacking energy: -44.629 Base-Backbone interact. energy: -0.056 local terms energy: -58.905268 where: bonds (distance) C4'-P energy: -11.045 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -14.363 flat angles P-C4'-P energy: -4.111 tors. eta vs tors. theta energy: -7.257 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: 10 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -352.966269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.966269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.966269 (E_RNA) where: Base-Base interactions energy: -235.851 where: short stacking energy: -114.374 Base-Backbone interact. energy: -0.768 local terms energy: -116.347109 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -33.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -335.934229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.934229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.934229 (E_RNA) where: Base-Base interactions energy: -224.014 where: short stacking energy: -113.519 Base-Backbone interact. energy: -0.407 local terms energy: -111.513347 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -32.690 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: 3, replica: 3 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -311.288310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.288310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.288310 (E_RNA) where: Base-Base interactions energy: -204.733 where: short stacking energy: -103.029 Base-Backbone interact. energy: -0.030 local terms energy: -106.525379 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -27.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -302.176729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.176729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.176729 (E_RNA) where: Base-Base interactions energy: -197.386 where: short stacking energy: -107.732 Base-Backbone interact. energy: 0.346 local terms energy: -105.136833 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -29.166 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: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -287.442271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.442271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.442271 (E_RNA) where: Base-Base interactions energy: -181.878 where: short stacking energy: -84.983 Base-Backbone interact. energy: -0.114 local terms energy: -105.449417 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -21.433 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: 6, replica: 9 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -233.430221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.430221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.430221 (E_RNA) where: Base-Base interactions energy: -149.373 where: short stacking energy: -74.417 Base-Backbone interact. energy: -0.254 local terms energy: -83.803444 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -15.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -204.456330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.456330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.456330 (E_RNA) where: Base-Base interactions energy: -120.401 where: short stacking energy: -67.152 Base-Backbone interact. energy: -0.047 local terms energy: -84.008648 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -15.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -135.411180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.411180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.411180 (E_RNA) where: Base-Base interactions energy: -53.516 where: short stacking energy: -53.516 Base-Backbone interact. energy: -0.159 local terms energy: -81.735751 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -6.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -110.144939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.144939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.144939 (E_RNA) where: Base-Base interactions energy: -38.589 where: short stacking energy: -32.053 Base-Backbone interact. energy: -0.478 local terms energy: -71.078252 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -13.293 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -4.120 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: 10, replica: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -103.143375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.143375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.143375 (E_RNA) where: Base-Base interactions energy: -36.831 where: short stacking energy: -34.614 Base-Backbone interact. energy: -0.216 local terms energy: -66.096376 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -12.334 flat angles P-C4'-P energy: -8.288 tors. eta vs tors. theta energy: -7.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -349.171964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.171964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.171964 (E_RNA) where: Base-Base interactions energy: -240.650 where: short stacking energy: -110.053 Base-Backbone interact. energy: -0.742 local terms energy: -107.779726 where: bonds (distance) C4'-P energy: -13.864 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -30.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -345.965925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.965925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.965925 (E_RNA) where: Base-Base interactions energy: -237.385 where: short stacking energy: -104.251 Base-Backbone interact. energy: -0.002 local terms energy: -108.579294 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -32.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -317.688215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.688215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.688215 (E_RNA) where: Base-Base interactions energy: -211.104 where: short stacking energy: -99.771 Base-Backbone interact. energy: -0.005 local terms energy: -106.579704 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -15.003 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -29.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -299.046123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.046123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.046123 (E_RNA) where: Base-Base interactions energy: -198.822 where: short stacking energy: -100.943 Base-Backbone interact. energy: -0.048 local terms energy: -100.175405 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -29.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -289.867091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.867091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.867091 (E_RNA) where: Base-Base interactions energy: -195.058 where: short stacking energy: -93.928 Base-Backbone interact. energy: 0.401 local terms energy: -95.210206 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -15.065 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: 6, replica: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -239.695523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.695523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.695523 (E_RNA) where: Base-Base interactions energy: -148.172 where: short stacking energy: -89.549 Base-Backbone interact. energy: -0.061 local terms energy: -91.462444 where: bonds (distance) C4'-P energy: -14.601 bonds (distance) P-C4' energy: -14.506 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -20.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -193.323988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.323988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.323988 (E_RNA) where: Base-Base interactions energy: -113.440 where: short stacking energy: -56.966 Base-Backbone interact. energy: -0.089 local terms energy: -79.794957 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -4.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -121.178283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.178283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.178283 (E_RNA) where: Base-Base interactions energy: -45.273 where: short stacking energy: -40.995 Base-Backbone interact. energy: 0.170 local terms energy: -76.074616 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -3.823 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: 9, replica: 8 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -115.843489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.843489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.843489 (E_RNA) where: Base-Base interactions energy: -48.441 where: short stacking energy: -48.441 Base-Backbone interact. energy: -0.119 local terms energy: -67.283722 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -13.847 flat angles C4'-P-C4' energy: -15.121 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -4.705 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: 10, replica: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -115.741464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.741464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.741464 (E_RNA) where: Base-Base interactions energy: -39.572 where: short stacking energy: -35.172 Base-Backbone interact. energy: -0.085 local terms energy: -76.085019 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -15.845 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -2.584 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: 1, replica: 4 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -343.866261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.866261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.866261 (E_RNA) where: Base-Base interactions energy: -235.050 where: short stacking energy: -106.396 Base-Backbone interact. energy: -0.181 local terms energy: -108.635460 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -29.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -350.530242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.530242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.530242 (E_RNA) where: Base-Base interactions energy: -234.062 where: short stacking energy: -106.100 Base-Backbone interact. energy: -1.748 local terms energy: -114.720453 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -32.850 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: 3, replica: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -300.571416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.571416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.571416 (E_RNA) where: Base-Base interactions energy: -198.681 where: short stacking energy: -104.475 Base-Backbone interact. energy: -0.576 local terms energy: -101.314614 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -28.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -305.330769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.330769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.330769 (E_RNA) where: Base-Base interactions energy: -206.719 where: short stacking energy: -94.607 Base-Backbone interact. energy: -1.019 local terms energy: -97.592878 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -24.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -301.709720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.709720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.709720 (E_RNA) where: Base-Base interactions energy: -203.376 where: short stacking energy: -83.494 Base-Backbone interact. energy: -1.443 local terms energy: -96.890840 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -22.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -247.289672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.289672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.289672 (E_RNA) where: Base-Base interactions energy: -147.088 where: short stacking energy: -84.549 Base-Backbone interact. energy: -0.039 local terms energy: -100.162501 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -20.540 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -27.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -188.619552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.619552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.619552 (E_RNA) where: Base-Base interactions energy: -112.311 where: short stacking energy: -59.034 Base-Backbone interact. energy: -0.172 local terms energy: -76.136681 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -5.942 tors. eta vs tors. theta energy: -8.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -130.840433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.840433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.840433 (E_RNA) where: Base-Base interactions energy: -54.129 where: short stacking energy: -54.129 Base-Backbone interact. energy: -0.189 local terms energy: -76.523210 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -3.484 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: 9, replica: 2 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -111.732980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.732980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.732980 (E_RNA) where: Base-Base interactions energy: -37.026 where: short stacking energy: -36.219 Base-Backbone interact. energy: 0.738 local terms energy: -75.445172 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -17.593 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -5.760 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: 10, replica: 8 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -106.551170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.551170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.551170 (E_RNA) where: Base-Base interactions energy: -41.468 where: short stacking energy: -41.468 Base-Backbone interact. energy: 0.508 local terms energy: -65.591204 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -16.716 flat angles P-C4'-P energy: -6.541 tors. eta vs tors. theta energy: -1.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -340.846872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.846872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.846872 (E_RNA) where: Base-Base interactions energy: -221.752 where: short stacking energy: -107.215 Base-Backbone interact. energy: -0.689 local terms energy: -118.405558 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -31.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -342.204841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.204841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.204841 (E_RNA) where: Base-Base interactions energy: -229.127 where: short stacking energy: -103.041 Base-Backbone interact. energy: -0.062 local terms energy: -113.015830 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -32.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -306.104531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.104531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.104531 (E_RNA) where: Base-Base interactions energy: -207.182 where: short stacking energy: -99.722 Base-Backbone interact. energy: -0.009 local terms energy: -98.914055 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -15.187 flat angles C4'-P-C4' energy: -18.815 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -29.596 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: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -286.800423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.800423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.800423 (E_RNA) where: Base-Base interactions energy: -189.749 where: short stacking energy: -92.338 Base-Backbone interact. energy: -0.434 local terms energy: -96.617799 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -8.832 tors. eta vs tors. theta energy: -23.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -300.454103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.454103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.454103 (E_RNA) where: Base-Base interactions energy: -202.323 where: short stacking energy: -93.597 Base-Backbone interact. energy: -0.992 local terms energy: -97.139280 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -21.345 flat angles P-C4'-P energy: -7.375 tors. eta vs tors. theta energy: -28.286 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: 451 Temperature: 1.150000 Total energy: -248.806096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.806096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.806096 (E_RNA) where: Base-Base interactions energy: -156.121 where: short stacking energy: -76.671 Base-Backbone interact. energy: -0.728 local terms energy: -91.956748 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -15.798 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: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -191.926140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.926140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.926140 (E_RNA) where: Base-Base interactions energy: -111.261 where: short stacking energy: -67.221 Base-Backbone interact. energy: -1.204 local terms energy: -79.461338 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -14.204 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -13.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -125.094967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.094967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.094967 (E_RNA) where: Base-Base interactions energy: -57.208 where: short stacking energy: -47.868 Base-Backbone interact. energy: -0.139 local terms energy: -67.748688 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -5.204 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: 9, replica: 5 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -99.758555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.758555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.758555 (E_RNA) where: Base-Base interactions energy: -51.088 where: short stacking energy: -33.960 Base-Backbone interact. energy: -0.297 local terms energy: -48.374204 where: bonds (distance) C4'-P energy: -14.067 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -6.854 flat angles P-C4'-P energy: -7.869 tors. eta vs tors. theta energy: -0.874 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: 8 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -117.140165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.140165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.140165 (E_RNA) where: Base-Base interactions energy: -50.110 where: short stacking energy: -50.110 Base-Backbone interact. energy: 0.127 local terms energy: -67.157553 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -0.273 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: 1, replica: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -345.136522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.136522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.136522 (E_RNA) where: Base-Base interactions energy: -232.585 where: short stacking energy: -109.207 Base-Backbone interact. energy: -0.103 local terms energy: -112.448440 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -18.063 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -30.799 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: 2, replica: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -343.787971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.787971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.787971 (E_RNA) where: Base-Base interactions energy: -232.106 where: short stacking energy: -107.677 Base-Backbone interact. energy: -0.077 local terms energy: -111.604701 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -30.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -306.020579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.020579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.020579 (E_RNA) where: Base-Base interactions energy: -196.688 where: short stacking energy: -100.325 Base-Backbone interact. energy: -0.018 local terms energy: -109.315170 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -27.538 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: 4, replica: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -274.989037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.989037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.989037 (E_RNA) where: Base-Base interactions energy: -181.287 where: short stacking energy: -76.776 Base-Backbone interact. energy: -0.045 local terms energy: -93.656975 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -17.537 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: 3 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -308.332866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.332866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.332866 (E_RNA) where: Base-Base interactions energy: -205.470 where: short stacking energy: -96.429 Base-Backbone interact. energy: -0.117 local terms energy: -102.746490 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -25.341 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: 6, replica: 9 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -267.562272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.562272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.562272 (E_RNA) where: Base-Base interactions energy: -176.824 where: short stacking energy: -88.908 Base-Backbone interact. energy: -0.663 local terms energy: -90.075223 where: bonds (distance) C4'-P energy: -11.037 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -22.892 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: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -197.308923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.308923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.308923 (E_RNA) where: Base-Base interactions energy: -111.389 where: short stacking energy: -72.585 Base-Backbone interact. energy: -0.133 local terms energy: -85.786557 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: -18.280 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: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -109.241694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.241694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.241694 (E_RNA) where: Base-Base interactions energy: -49.789 where: short stacking energy: -40.605 Base-Backbone interact. energy: 1.417 local terms energy: -60.869515 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -12.431 flat angles P-C4'-P energy: -7.007 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: 9, replica: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -122.203412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.203412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.203412 (E_RNA) where: Base-Base interactions energy: -48.272 where: short stacking energy: -43.994 Base-Backbone interact. energy: -0.253 local terms energy: -73.678130 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -16.165 flat angles P-C4'-P energy: -9.442 tors. eta vs tors. theta energy: -3.873 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: 10, replica: 5 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -113.665924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.665924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.665924 (E_RNA) where: Base-Base interactions energy: -45.667 where: short stacking energy: -35.156 Base-Backbone interact. energy: 0.148 local terms energy: -68.147431 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -8.684 tors. eta vs tors. theta energy: -1.668 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: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -351.181287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.181287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.181287 (E_RNA) where: Base-Base interactions energy: -233.444 where: short stacking energy: -105.741 Base-Backbone interact. energy: -0.241 local terms energy: -117.496463 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -21.846 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -33.197 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: 2, replica: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -311.521944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.521944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.521944 (E_RNA) where: Base-Base interactions energy: -202.505 where: short stacking energy: -106.095 Base-Backbone interact. energy: -0.338 local terms energy: -108.679286 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -30.584 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: 3, replica: 10 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -332.750187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.750187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.750187 (E_RNA) where: Base-Base interactions energy: -218.990 where: short stacking energy: -105.648 Base-Backbone interact. energy: -0.001 local terms energy: -113.759357 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -32.466 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: 4, replica: 3 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -309.332289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.332289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.332289 (E_RNA) where: Base-Base interactions energy: -205.975 where: short stacking energy: -105.240 Base-Backbone interact. energy: -0.499 local terms energy: -102.858332 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -28.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -286.378899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.378899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.378899 (E_RNA) where: Base-Base interactions energy: -191.814 where: short stacking energy: -91.109 Base-Backbone interact. energy: -0.353 local terms energy: -94.211643 where: bonds (distance) C4'-P energy: -12.972 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -24.576 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: 453 Temperature: 1.150000 Total energy: -256.563496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.563496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.563496 (E_RNA) where: Base-Base interactions energy: -172.530 where: short stacking energy: -83.693 Base-Backbone interact. energy: -0.876 local terms energy: -83.157133 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -19.739 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: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -210.399272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.399272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.399272 (E_RNA) where: Base-Base interactions energy: -118.806 where: short stacking energy: -68.711 Base-Backbone interact. energy: 0.996 local terms energy: -92.589701 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -16.342 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: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -126.426037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.426037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.426037 (E_RNA) where: Base-Base interactions energy: -51.091 where: short stacking energy: -41.260 Base-Backbone interact. energy: -0.217 local terms energy: -75.117570 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -4.997 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: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -113.179031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.179031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.179031 (E_RNA) where: Base-Base interactions energy: -40.504 where: short stacking energy: -40.504 Base-Backbone interact. energy: -0.158 local terms energy: -72.517246 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -18.775 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: 0.589 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: 453 Temperature: 1.350000 Total energy: -107.144740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.144740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.144740 (E_RNA) where: Base-Base interactions energy: -40.980 where: short stacking energy: -37.827 Base-Backbone interact. energy: 2.373 local terms energy: -68.537717 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -13.264 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: 2.845 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: 4 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -346.585058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.585058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.585058 (E_RNA) where: Base-Base interactions energy: -234.799 where: short stacking energy: -110.202 Base-Backbone interact. energy: -0.025 local terms energy: -111.761142 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -30.951 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: 2, replica: 6 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -317.130731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.130731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.130731 (E_RNA) where: Base-Base interactions energy: -205.821 where: short stacking energy: -107.007 Base-Backbone interact. energy: -0.105 local terms energy: -111.204553 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -33.102 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: 3 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -318.026745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.026745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.026745 (E_RNA) where: Base-Base interactions energy: -210.525 where: short stacking energy: -104.389 Base-Backbone interact. energy: -0.488 local terms energy: -107.014318 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -29.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -332.171856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.171856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.171856 (E_RNA) where: Base-Base interactions energy: -224.437 where: short stacking energy: -103.102 Base-Backbone interact. energy: -0.069 local terms energy: -107.665946 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -32.741 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: 7 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -300.107030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.107030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.107030 (E_RNA) where: Base-Base interactions energy: -204.029 where: short stacking energy: -96.762 Base-Backbone interact. energy: -1.067 local terms energy: -95.010760 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -22.231 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: 9 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -233.547550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.547550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.547550 (E_RNA) where: Base-Base interactions energy: -147.838 where: short stacking energy: -75.982 Base-Backbone interact. energy: -0.069 local terms energy: -85.641164 where: bonds (distance) C4'-P energy: -12.919 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -16.558 flat angles P-C4'-P energy: -15.162 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: 7, replica: 1 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -200.314157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.314157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.314157 (E_RNA) where: Base-Base interactions energy: -125.795 where: short stacking energy: -49.023 Base-Backbone interact. energy: -0.552 local terms energy: -73.967400 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -7.246 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: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -118.724375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.724375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.724375 (E_RNA) where: Base-Base interactions energy: -43.351 where: short stacking energy: -41.317 Base-Backbone interact. energy: -0.566 local terms energy: -74.807084 where: bonds (distance) C4'-P energy: -13.262 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -5.045 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: 9, replica: 5 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -141.984712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.984712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.984712 (E_RNA) where: Base-Base interactions energy: -72.050 where: short stacking energy: -50.686 Base-Backbone interact. energy: -0.759 local terms energy: -69.174949 where: bonds (distance) C4'-P energy: -12.476 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -7.897 tors. eta vs tors. theta energy: -10.004 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: 8 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -122.907621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.907621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.907621 (E_RNA) where: Base-Base interactions energy: -41.427 where: short stacking energy: -36.349 Base-Backbone interact. energy: -1.403 local terms energy: -80.076982 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -13.397 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: 1, replica: 4 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -350.508571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.508571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.508571 (E_RNA) where: Base-Base interactions energy: -239.324 where: short stacking energy: -108.977 Base-Backbone interact. energy: -0.514 local terms energy: -110.670414 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -31.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -315.222855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.222855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.222855 (E_RNA) where: Base-Base interactions energy: -205.438 where: short stacking energy: -102.794 Base-Backbone interact. energy: 0.148 local terms energy: -109.932871 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -33.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -312.053924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.053924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.053924 (E_RNA) where: Base-Base interactions energy: -205.757 where: short stacking energy: -103.319 Base-Backbone interact. energy: -0.053 local terms energy: -106.243670 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -30.390 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: 10 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -327.752230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.752230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.752230 (E_RNA) where: Base-Base interactions energy: -216.917 where: short stacking energy: -107.551 Base-Backbone interact. energy: -0.168 local terms energy: -110.666827 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -31.548 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: 7 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -266.310903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.310903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.310903 (E_RNA) where: Base-Base interactions energy: -172.980 where: short stacking energy: -92.040 Base-Backbone interact. energy: -0.529 local terms energy: -92.801459 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -26.673 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: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -205.668424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.668424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.668424 (E_RNA) where: Base-Base interactions energy: -128.078 where: short stacking energy: -80.875 Base-Backbone interact. energy: 0.566 local terms energy: -78.156080 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -14.387 flat angles C4'-P-C4' energy: -14.286 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -20.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -225.302688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.302688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.302688 (E_RNA) where: Base-Base interactions energy: -145.370 where: short stacking energy: -82.520 Base-Backbone interact. energy: -0.911 local terms energy: -79.021954 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -12.002 flat angles C4'-P-C4' energy: -13.755 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -18.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -150.058012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.058012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.058012 (E_RNA) where: Base-Base interactions energy: -79.488 where: short stacking energy: -48.712 Base-Backbone interact. energy: -0.183 local terms energy: -70.386771 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -19.134 flat angles P-C4'-P energy: -5.446 tors. eta vs tors. theta energy: -9.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -112.811272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.811272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.811272 (E_RNA) where: Base-Base interactions energy: -40.075 where: short stacking energy: -35.703 Base-Backbone interact. energy: -0.389 local terms energy: -72.347414 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -14.547 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -7.900 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: 8 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -100.141383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.141383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.141383 (E_RNA) where: Base-Base interactions energy: -34.673 where: short stacking energy: -34.673 Base-Backbone interact. energy: -0.303 local terms energy: -65.165056 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -5.869 tors. eta vs tors. theta energy: -6.037 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: 1, replica: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -348.360163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.360163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.360163 (E_RNA) where: Base-Base interactions energy: -236.714 where: short stacking energy: -104.561 Base-Backbone interact. energy: -0.988 local terms energy: -110.659022 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -30.814 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: 6 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -318.885045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.885045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.885045 (E_RNA) where: Base-Base interactions energy: -203.657 where: short stacking energy: -102.916 Base-Backbone interact. energy: -0.002 local terms energy: -115.225664 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -20.345 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -32.396 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: 10 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -305.101727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.101727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.101727 (E_RNA) where: Base-Base interactions energy: -200.587 where: short stacking energy: -97.469 Base-Backbone interact. energy: -0.978 local terms energy: -103.536877 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -16.081 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -28.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -318.774788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.774788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.774788 (E_RNA) where: Base-Base interactions energy: -210.679 where: short stacking energy: -102.163 Base-Backbone interact. energy: -0.037 local terms energy: -108.058331 where: bonds (distance) C4'-P energy: -13.964 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -33.087 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: 7 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -305.539511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.539511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.539511 (E_RNA) where: Base-Base interactions energy: -202.277 where: short stacking energy: -96.819 Base-Backbone interact. energy: -0.989 local terms energy: -102.274257 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -24.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -213.674774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.674774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.674774 (E_RNA) where: Base-Base interactions energy: -123.066 where: short stacking energy: -77.345 Base-Backbone interact. energy: -2.245 local terms energy: -88.363746 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -16.722 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: 7, replica: 9 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -235.792993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.792993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.792993 (E_RNA) where: Base-Base interactions energy: -150.844 where: short stacking energy: -86.281 Base-Backbone interact. energy: -0.070 local terms energy: -84.879101 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -19.151 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -18.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -135.555880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.555880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.555880 (E_RNA) where: Base-Base interactions energy: -68.372 where: short stacking energy: -50.363 Base-Backbone interact. energy: -1.145 local terms energy: -66.038673 where: bonds (distance) C4'-P energy: -12.933 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -2.357 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: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -119.735025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.735025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.735025 (E_RNA) where: Base-Base interactions energy: -58.714 where: short stacking energy: -55.952 Base-Backbone interact. energy: -0.053 local terms energy: -60.968149 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -14.541 flat angles P-C4'-P energy: -5.382 tors. eta vs tors. theta energy: -6.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -116.764385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.764385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.764385 (E_RNA) where: Base-Base interactions energy: -42.347 where: short stacking energy: -39.005 Base-Backbone interact. energy: -0.364 local terms energy: -74.053063 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -8.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -346.982337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.982337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.982337 (E_RNA) where: Base-Base interactions energy: -237.549 where: short stacking energy: -105.536 Base-Backbone interact. energy: -1.994 local terms energy: -107.439801 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -31.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -332.486628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.486628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.486628 (E_RNA) where: Base-Base interactions energy: -221.079 where: short stacking energy: -112.126 Base-Backbone interact. energy: -0.018 local terms energy: -111.389886 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -33.837 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: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -311.742066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.742066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.742066 (E_RNA) where: Base-Base interactions energy: -196.147 where: short stacking energy: -102.512 Base-Backbone interact. energy: -0.308 local terms energy: -115.287017 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -32.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -283.583275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.583275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.583275 (E_RNA) where: Base-Base interactions energy: -178.846 where: short stacking energy: -81.064 Base-Backbone interact. energy: -1.292 local terms energy: -103.444581 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -24.688 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: 3 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -299.134043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.134043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.134043 (E_RNA) where: Base-Base interactions energy: -200.936 where: short stacking energy: -101.383 Base-Backbone interact. energy: -1.076 local terms energy: -97.122140 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -27.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -250.589718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.589718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.589718 (E_RNA) where: Base-Base interactions energy: -153.173 where: short stacking energy: -90.085 Base-Backbone interact. energy: -0.292 local terms energy: -97.124667 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -24.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -189.660459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.660459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.660459 (E_RNA) where: Base-Base interactions energy: -109.717 where: short stacking energy: -62.067 Base-Backbone interact. energy: -0.086 local terms energy: -79.857128 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -9.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -125.400036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.400036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.400036 (E_RNA) where: Base-Base interactions energy: -46.570 where: short stacking energy: -43.591 Base-Backbone interact. energy: 0.061 local terms energy: -78.890587 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -4.018 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: 9, replica: 5 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -115.196587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.196587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.196587 (E_RNA) where: Base-Base interactions energy: -46.754 where: short stacking energy: -39.002 Base-Backbone interact. energy: 0.426 local terms energy: -68.868485 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -5.423 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: 10, replica: 8 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -127.641825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.641825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.641825 (E_RNA) where: Base-Base interactions energy: -55.742 where: short stacking energy: -55.742 Base-Backbone interact. energy: -0.303 local terms energy: -71.597235 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -17.923 flat angles P-C4'-P energy: -15.608 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: 4 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -344.883856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.883856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.883856 (E_RNA) where: Base-Base interactions energy: -235.427 where: short stacking energy: -105.091 Base-Backbone interact. energy: -1.346 local terms energy: -108.110879 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -31.692 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: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -342.714989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.714989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.714989 (E_RNA) where: Base-Base interactions energy: -237.393 where: short stacking energy: -116.502 Base-Backbone interact. energy: -0.620 local terms energy: -104.701266 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -30.165 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: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -304.332957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.332957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.332957 (E_RNA) where: Base-Base interactions energy: -198.362 where: short stacking energy: -107.348 Base-Backbone interact. energy: -0.016 local terms energy: -105.955593 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -14.726 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -32.391 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: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -288.797600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.797600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.797600 (E_RNA) where: Base-Base interactions energy: -205.890 where: short stacking energy: -100.625 Base-Backbone interact. energy: -0.283 local terms energy: -82.624794 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -5.467 tors. eta vs tors. theta energy: -20.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -294.389913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.389913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.389913 (E_RNA) where: Base-Base interactions energy: -198.125 where: short stacking energy: -91.943 Base-Backbone interact. energy: 0.069 local terms energy: -96.333481 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -7.603 tors. eta vs tors. theta energy: -23.840 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: 9 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -234.643339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.643339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.643339 (E_RNA) where: Base-Base interactions energy: -142.218 where: short stacking energy: -80.131 Base-Backbone interact. energy: -0.740 local terms energy: -91.685307 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -11.426 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: 7, replica: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -198.601476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.601476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.601476 (E_RNA) where: Base-Base interactions energy: -122.742 where: short stacking energy: -58.520 Base-Backbone interact. energy: -0.516 local terms energy: -75.343146 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: -8.519 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: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -117.986590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.986590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.986590 (E_RNA) where: Base-Base interactions energy: -57.821 where: short stacking energy: -49.672 Base-Backbone interact. energy: -0.234 local terms energy: -59.930969 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -14.071 flat angles P-C4'-P energy: -6.033 tors. eta vs tors. theta energy: -0.865 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: 9, replica: 8 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -114.246788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.246788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.246788 (E_RNA) where: Base-Base interactions energy: -42.829 where: short stacking energy: -41.105 Base-Backbone interact. energy: -1.679 local terms energy: -69.739099 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -0.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -103.008413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.008413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.008413 (E_RNA) where: Base-Base interactions energy: -26.612 where: short stacking energy: -25.619 Base-Backbone interact. energy: -1.025 local terms energy: -75.371399 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -7.487 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: 4 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -332.055831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.055831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.055831 (E_RNA) where: Base-Base interactions energy: -222.464 where: short stacking energy: -97.420 Base-Backbone interact. energy: -1.260 local terms energy: -108.331167 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -28.801 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: 10 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -347.719779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.719779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.719779 (E_RNA) where: Base-Base interactions energy: -235.560 where: short stacking energy: -105.674 Base-Backbone interact. energy: -1.026 local terms energy: -111.134282 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -30.609 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: 3, replica: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -309.349272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.349272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.349272 (E_RNA) where: Base-Base interactions energy: -202.593 where: short stacking energy: -96.088 Base-Backbone interact. energy: -0.925 local terms energy: -105.831167 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -17.899 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -29.770 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: 459 Temperature: 1.050000 Total energy: -293.398590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.398590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.398590 (E_RNA) where: Base-Base interactions energy: -186.709 where: short stacking energy: -92.205 Base-Backbone interact. energy: -0.964 local terms energy: -105.724829 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -28.935 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: 5, replica: 7 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -287.480742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.480742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.480742 (E_RNA) where: Base-Base interactions energy: -191.037 where: short stacking energy: -90.054 Base-Backbone interact. energy: 0.079 local terms energy: -96.522696 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -26.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -193.068618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.068618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.068618 (E_RNA) where: Base-Base interactions energy: -108.057 where: short stacking energy: -60.100 Base-Backbone interact. energy: -0.824 local terms energy: -84.187576 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -9.182 tors. eta vs tors. theta energy: -12.069 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: 9 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -226.376421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.376421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.376421 (E_RNA) where: Base-Base interactions energy: -136.624 where: short stacking energy: -77.787 Base-Backbone interact. energy: 0.323 local terms energy: -90.074853 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -23.603 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: 8, replica: 8 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -121.796149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.796149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.796149 (E_RNA) where: Base-Base interactions energy: -55.610 where: short stacking energy: -33.944 Base-Backbone interact. energy: -1.145 local terms energy: -65.041198 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -11.928 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -7.375 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: 9, replica: 2 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -126.069139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.069139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.069139 (E_RNA) where: Base-Base interactions energy: -61.276 where: short stacking energy: -53.659 Base-Backbone interact. energy: -1.131 local terms energy: -63.662310 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -13.535 flat angles P-C4'-P energy: -4.337 tors. eta vs tors. theta energy: -12.906 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: 10, replica: 5 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -104.877044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.877044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.877044 (E_RNA) where: Base-Base interactions energy: -37.073 where: short stacking energy: -31.576 Base-Backbone interact. energy: -0.121 local terms energy: -67.682748 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -14.552 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -2.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -339.560663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.560663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.560663 (E_RNA) where: Base-Base interactions energy: -224.233 where: short stacking energy: -100.686 Base-Backbone interact. energy: -0.491 local terms energy: -114.836507 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -31.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -333.442433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.442433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.442433 (E_RNA) where: Base-Base interactions energy: -225.709 where: short stacking energy: -99.840 Base-Backbone interact. energy: -0.344 local terms energy: -107.388510 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -30.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -302.178184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.178184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.178184 (E_RNA) where: Base-Base interactions energy: -199.699 where: short stacking energy: -104.781 Base-Backbone interact. energy: -0.270 local terms energy: -102.209705 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -27.001 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: 3 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -320.421025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.421025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.421025 (E_RNA) where: Base-Base interactions energy: -207.324 where: short stacking energy: -103.255 Base-Backbone interact. energy: 1.571 local terms energy: -114.667346 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -18.388 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: 5, replica: 7 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -261.434052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.434052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.434052 (E_RNA) where: Base-Base interactions energy: -164.786 where: short stacking energy: -85.532 Base-Backbone interact. energy: 0.616 local terms energy: -97.264002 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -20.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -189.640219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.640219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.640219 (E_RNA) where: Base-Base interactions energy: -105.545 where: short stacking energy: -64.142 Base-Backbone interact. energy: -0.752 local terms energy: -83.342630 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -13.629 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -11.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -235.455599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.455599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.455599 (E_RNA) where: Base-Base interactions energy: -157.361 where: short stacking energy: -73.220 Base-Backbone interact. energy: -0.175 local terms energy: -77.919410 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -14.493 flat angles C4'-P-C4' energy: -14.042 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -17.736 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: 8, replica: 8 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -117.901984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.901984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.901984 (E_RNA) where: Base-Base interactions energy: -54.121 where: short stacking energy: -53.284 Base-Backbone interact. energy: -0.220 local terms energy: -63.561695 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -14.838 flat angles P-C4'-P energy: -6.530 tors. eta vs tors. theta energy: -5.221 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: 9, replica: 2 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -111.728699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.728699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.728699 (E_RNA) where: Base-Base interactions energy: -48.860 where: short stacking energy: -22.682 Base-Backbone interact. energy: -0.711 local terms energy: -62.157684 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -16.261 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: 1.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -111.651078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.651078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.651078 (E_RNA) where: Base-Base interactions energy: -50.190 where: short stacking energy: -48.438 Base-Backbone interact. energy: 0.127 local terms energy: -61.588313 where: bonds (distance) C4'-P energy: -15.425 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -6.647 tors. eta vs tors. theta energy: -6.858 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: 10 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -352.100570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.100570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.100570 (E_RNA) where: Base-Base interactions energy: -239.742 where: short stacking energy: -110.339 Base-Backbone interact. energy: -0.463 local terms energy: -111.894870 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -30.982 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: 2, replica: 4 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -344.951098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.951098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.951098 (E_RNA) where: Base-Base interactions energy: -228.182 where: short stacking energy: -104.050 Base-Backbone interact. energy: -0.637 local terms energy: -116.132114 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -32.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -305.209747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.209747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.209747 (E_RNA) where: Base-Base interactions energy: -196.862 where: short stacking energy: -103.639 Base-Backbone interact. energy: -0.035 local terms energy: -108.312280 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -30.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -315.068931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.068931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.068931 (E_RNA) where: Base-Base interactions energy: -208.428 where: short stacking energy: -99.860 Base-Backbone interact. energy: -1.467 local terms energy: -105.173672 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -30.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -272.746869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.746869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.746869 (E_RNA) where: Base-Base interactions energy: -175.040 where: short stacking energy: -85.213 Base-Backbone interact. energy: -0.425 local terms energy: -97.281882 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -20.556 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -26.073 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: 6, replica: 9 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -238.450939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.450939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.450939 (E_RNA) where: Base-Base interactions energy: -158.363 where: short stacking energy: -75.315 Base-Backbone interact. energy: -0.923 local terms energy: -79.165001 where: bonds (distance) C4'-P energy: -8.828 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -21.130 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -20.293 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: 7, replica: 1 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -195.274239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.274239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.274239 (E_RNA) where: Base-Base interactions energy: -108.029 where: short stacking energy: -61.436 Base-Backbone interact. energy: -0.589 local terms energy: -86.655578 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -10.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -112.551513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.551513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.551513 (E_RNA) where: Base-Base interactions energy: -49.531 where: short stacking energy: -39.395 Base-Backbone interact. energy: -0.300 local terms energy: -62.720141 where: bonds (distance) C4'-P energy: -12.304 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -7.941 tors. eta vs tors. theta energy: -4.258 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: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -116.175088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.175088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.175088 (E_RNA) where: Base-Base interactions energy: -51.204 where: short stacking energy: -43.296 Base-Backbone interact. energy: -0.222 local terms energy: -64.749043 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -5.919 tors. eta vs tors. theta energy: -3.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -100.065993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.065993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.065993 (E_RNA) where: Base-Base interactions energy: -44.595 where: short stacking energy: -44.595 Base-Backbone interact. energy: -0.375 local terms energy: -55.095506 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -11.729 flat angles C4'-P-C4' energy: -12.836 flat angles P-C4'-P energy: -8.469 tors. eta vs tors. theta energy: -4.449 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: 1, replica: 10 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -348.610981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.610981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.610981 (E_RNA) where: Base-Base interactions energy: -228.065 where: short stacking energy: -103.412 Base-Backbone interact. energy: -1.105 local terms energy: -119.441822 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -34.725 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: 2, replica: 4 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -341.885624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.885624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.885624 (E_RNA) where: Base-Base interactions energy: -229.999 where: short stacking energy: -117.391 Base-Backbone interact. energy: -0.047 local terms energy: -111.839855 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -34.106 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: 6 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -307.024007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.024007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.024007 (E_RNA) where: Base-Base interactions energy: -200.341 where: short stacking energy: -101.357 Base-Backbone interact. energy: -0.824 local terms energy: -105.858701 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -31.272 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: 462 Temperature: 1.050000 Total energy: -311.089291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.089291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.089291 (E_RNA) where: Base-Base interactions energy: -198.251 where: short stacking energy: -101.082 Base-Backbone interact. energy: -0.001 local terms energy: -112.836949 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -21.840 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -33.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -292.087839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.087839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.087839 (E_RNA) where: Base-Base interactions energy: -190.750 where: short stacking energy: -97.750 Base-Backbone interact. energy: -1.088 local terms energy: -100.249135 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -21.865 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: 6, replica: 9 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -270.818927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.818927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.818927 (E_RNA) where: Base-Base interactions energy: -170.639 where: short stacking energy: -85.691 Base-Backbone interact. energy: -0.219 local terms energy: -99.960697 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -25.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -195.305554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.305554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.305554 (E_RNA) where: Base-Base interactions energy: -118.841 where: short stacking energy: -66.086 Base-Backbone interact. energy: -0.316 local terms energy: -76.148164 where: bonds (distance) C4'-P energy: -8.820 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -8.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -128.465058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.465058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.465058 (E_RNA) where: Base-Base interactions energy: -47.105 where: short stacking energy: -37.403 Base-Backbone interact. energy: -0.232 local terms energy: -81.128792 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -16.806 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -11.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -144.038204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.038204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.038204 (E_RNA) where: Base-Base interactions energy: -68.305 where: short stacking energy: -38.424 Base-Backbone interact. energy: 0.401 local terms energy: -76.134111 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -14.552 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -4.742 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: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -117.609616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.609616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.609616 (E_RNA) where: Base-Base interactions energy: -49.345 where: short stacking energy: -49.345 Base-Backbone interact. energy: 1.689 local terms energy: -69.953918 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -15.543 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -3.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -345.004490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.004490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.004490 (E_RNA) where: Base-Base interactions energy: -231.827 where: short stacking energy: -105.227 Base-Backbone interact. energy: -0.879 local terms energy: -112.298683 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -15.911 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: 2, replica: 4 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -341.258038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.258038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.258038 (E_RNA) where: Base-Base interactions energy: -227.724 where: short stacking energy: -106.538 Base-Backbone interact. energy: -0.044 local terms energy: -113.489289 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -28.955 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: 6 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -300.222650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.222650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.222650 (E_RNA) where: Base-Base interactions energy: -195.781 where: short stacking energy: -101.419 Base-Backbone interact. energy: -0.184 local terms energy: -104.257639 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -29.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -301.486237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.486237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.486237 (E_RNA) where: Base-Base interactions energy: -209.116 where: short stacking energy: -81.275 Base-Backbone interact. energy: 3.837 local terms energy: -96.207934 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -22.251 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: 5, replica: 3 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -308.834838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.834838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.834838 (E_RNA) where: Base-Base interactions energy: -200.960 where: short stacking energy: -98.043 Base-Backbone interact. energy: -0.998 local terms energy: -106.876125 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -14.329 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -30.534 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: 463 Temperature: 1.150000 Total energy: -242.869704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.869704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.869704 (E_RNA) where: Base-Base interactions energy: -158.596 where: short stacking energy: -85.888 Base-Backbone interact. energy: -0.006 local terms energy: -84.267599 where: bonds (distance) C4'-P energy: -10.916 bonds (distance) P-C4' energy: -17.056 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -23.720 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: 7, replica: 1 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -217.349239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.349239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.349239 (E_RNA) where: Base-Base interactions energy: -131.133 where: short stacking energy: -75.773 Base-Backbone interact. energy: 0.078 local terms energy: -86.294928 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -9.922 tors. eta vs tors. theta energy: -16.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -119.532296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.532296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.532296 (E_RNA) where: Base-Base interactions energy: -50.187 where: short stacking energy: -36.530 Base-Backbone interact. energy: -0.325 local terms energy: -69.020676 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -17.579 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -0.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -132.370606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.370606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.370606 (E_RNA) where: Base-Base interactions energy: -65.365 where: short stacking energy: -49.312 Base-Backbone interact. energy: -0.408 local terms energy: -66.597670 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -15.144 flat angles C4'-P-C4' energy: -20.488 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: -7.144 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: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -105.072923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.072923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.072923 (E_RNA) where: Base-Base interactions energy: -43.794 where: short stacking energy: -43.794 Base-Backbone interact. energy: -0.163 local terms energy: -61.115858 where: bonds (distance) C4'-P energy: -14.891 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -15.870 flat angles P-C4'-P energy: -5.266 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: 4 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -355.353793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.353793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.353793 (E_RNA) where: Base-Base interactions energy: -234.288 where: short stacking energy: -109.984 Base-Backbone interact. energy: -0.486 local terms energy: -120.580059 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -32.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -345.994357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.994357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.994357 (E_RNA) where: Base-Base interactions energy: -233.964 where: short stacking energy: -104.802 Base-Backbone interact. energy: -0.011 local terms energy: -112.019398 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -32.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -307.844285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.844285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.844285 (E_RNA) where: Base-Base interactions energy: -205.607 where: short stacking energy: -83.314 Base-Backbone interact. energy: -0.491 local terms energy: -101.746497 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -25.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -278.889621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.889621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.889621 (E_RNA) where: Base-Base interactions energy: -186.828 where: short stacking energy: -79.547 Base-Backbone interact. energy: -0.086 local terms energy: -91.975333 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -13.616 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -15.180 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: 5, replica: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -319.367314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.367314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.367314 (E_RNA) where: Base-Base interactions energy: -209.705 where: short stacking energy: -101.305 Base-Backbone interact. energy: -0.128 local terms energy: -109.534609 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -32.538 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: 6, replica: 9 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -228.518022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.518022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.518022 (E_RNA) where: Base-Base interactions energy: -146.088 where: short stacking energy: -74.952 Base-Backbone interact. energy: -0.239 local terms energy: -82.190703 where: bonds (distance) C4'-P energy: -10.146 bonds (distance) P-C4' energy: -15.199 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -18.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -209.377697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.377697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.377697 (E_RNA) where: Base-Base interactions energy: -123.578 where: short stacking energy: -77.691 Base-Backbone interact. energy: -1.291 local terms energy: -84.509238 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -19.280 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -14.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -118.066235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.066235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.066235 (E_RNA) where: Base-Base interactions energy: -50.688 where: short stacking energy: -36.068 Base-Backbone interact. energy: -0.598 local terms energy: -66.780241 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: 4.287 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: 9, replica: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -109.832945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.832945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.832945 (E_RNA) where: Base-Base interactions energy: -44.172 where: short stacking energy: -44.172 Base-Backbone interact. energy: -0.052 local terms energy: -65.608536 where: bonds (distance) C4'-P energy: -13.583 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -13.188 flat angles P-C4'-P energy: -3.761 tors. eta vs tors. theta energy: -11.180 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: 2 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -109.117044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.117044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.117044 (E_RNA) where: Base-Base interactions energy: -41.106 where: short stacking energy: -41.106 Base-Backbone interact. energy: 0.090 local terms energy: -68.100901 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -21.168 flat angles P-C4'-P energy: -2.150 tors. eta vs tors. theta energy: -3.739 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: 4 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -348.941062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.941062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.941062 (E_RNA) where: Base-Base interactions energy: -231.743 where: short stacking energy: -103.549 Base-Backbone interact. energy: -1.052 local terms energy: -116.146349 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -33.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -337.805621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.805621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.805621 (E_RNA) where: Base-Base interactions energy: -219.763 where: short stacking energy: -104.702 Base-Backbone interact. energy: -0.569 local terms energy: -117.474022 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -32.897 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: 465 Temperature: 1.000000 Total energy: -308.545040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.545040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.545040 (E_RNA) where: Base-Base interactions energy: -206.040 where: short stacking energy: -96.358 Base-Backbone interact. energy: -0.758 local terms energy: -101.747654 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: -23.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -306.796409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.796409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.796409 (E_RNA) where: Base-Base interactions energy: -208.057 where: short stacking energy: -102.292 Base-Backbone interact. energy: -0.972 local terms energy: -97.767284 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -19.105 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -28.563 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: 6 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -285.945813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.945813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.945813 (E_RNA) where: Base-Base interactions energy: -181.910 where: short stacking energy: -93.313 Base-Backbone interact. energy: -0.619 local terms energy: -103.416437 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -26.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -220.866298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.866298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.866298 (E_RNA) where: Base-Base interactions energy: -143.591 where: short stacking energy: -88.729 Base-Backbone interact. energy: -0.184 local terms energy: -77.090810 where: bonds (distance) C4'-P energy: -12.188 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -6.886 tors. eta vs tors. theta energy: -20.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -222.181430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.181430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.181430 (E_RNA) where: Base-Base interactions energy: -135.203 where: short stacking energy: -75.185 Base-Backbone interact. energy: -0.805 local terms energy: -86.172871 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -9.031 tors. eta vs tors. theta energy: -17.243 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: 5 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -123.111667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.111667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.111667 (E_RNA) where: Base-Base interactions energy: -45.411 where: short stacking energy: -41.412 Base-Backbone interact. energy: -0.317 local terms energy: -77.383388 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -2.393 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: 9, replica: 8 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -113.357481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.357481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.357481 (E_RNA) where: Base-Base interactions energy: -52.608 where: short stacking energy: -45.231 Base-Backbone interact. energy: -0.094 local terms energy: -60.654798 where: bonds (distance) C4'-P energy: -13.033 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -4.365 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: 2 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -111.955799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.955799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.955799 (E_RNA) where: Base-Base interactions energy: -41.481 where: short stacking energy: -38.407 Base-Backbone interact. energy: -0.331 local terms energy: -70.143760 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -18.893 flat angles P-C4'-P energy: -6.946 tors. eta vs tors. theta energy: -5.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -338.231821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.231821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.231821 (E_RNA) where: Base-Base interactions energy: -233.968 where: short stacking energy: -109.367 Base-Backbone interact. energy: -0.007 local terms energy: -104.257100 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -34.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -348.039028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.039028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.039028 (E_RNA) where: Base-Base interactions energy: -239.774 where: short stacking energy: -99.627 Base-Backbone interact. energy: -1.291 local terms energy: -106.973707 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -28.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -309.732818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.732818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.732818 (E_RNA) where: Base-Base interactions energy: -215.760 where: short stacking energy: -98.401 Base-Backbone interact. energy: 0.427 local terms energy: -94.400245 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -23.296 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: 4, replica: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -313.095448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.095448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.095448 (E_RNA) where: Base-Base interactions energy: -208.966 where: short stacking energy: -92.478 Base-Backbone interact. energy: 0.063 local terms energy: -104.192616 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -20.920 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -27.479 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: 466 Temperature: 1.100000 Total energy: -299.735536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.735536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.735536 (E_RNA) where: Base-Base interactions energy: -197.234 where: short stacking energy: -106.320 Base-Backbone interact. energy: 2.960 local terms energy: -105.461380 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -28.297 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: 1 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -222.435978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.435978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.435978 (E_RNA) where: Base-Base interactions energy: -131.731 where: short stacking energy: -83.470 Base-Backbone interact. energy: -0.590 local terms energy: -90.114819 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -15.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -215.740552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.740552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.740552 (E_RNA) where: Base-Base interactions energy: -138.850 where: short stacking energy: -72.103 Base-Backbone interact. energy: -0.681 local terms energy: -76.209023 where: bonds (distance) C4'-P energy: -15.114 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -9.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -123.453820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.453820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.453820 (E_RNA) where: Base-Base interactions energy: -48.174 where: short stacking energy: -46.241 Base-Backbone interact. energy: -0.321 local terms energy: -74.959437 where: bonds (distance) C4'-P energy: -14.096 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -1.591 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: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -116.850675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.850675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.850675 (E_RNA) where: Base-Base interactions energy: -48.281 where: short stacking energy: -37.958 Base-Backbone interact. energy: -0.468 local terms energy: -68.102123 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -14.930 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -4.520 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: 10, replica: 2 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -106.386542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.386542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.386542 (E_RNA) where: Base-Base interactions energy: -35.344 where: short stacking energy: -27.838 Base-Backbone interact. energy: -0.385 local terms energy: -70.657227 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -19.031 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -0.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -344.205068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.205068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.205068 (E_RNA) where: Base-Base interactions energy: -229.298 where: short stacking energy: -113.800 Base-Backbone interact. energy: -0.007 local terms energy: -114.900103 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -32.995 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: 4 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -344.587997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.587997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.587997 (E_RNA) where: Base-Base interactions energy: -230.112 where: short stacking energy: -112.274 Base-Backbone interact. energy: -0.498 local terms energy: -113.978268 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -33.286 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: 7 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -309.597209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.597209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.597209 (E_RNA) where: Base-Base interactions energy: -214.193 where: short stacking energy: -99.020 Base-Backbone interact. energy: -0.848 local terms energy: -94.555746 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -15.746 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -22.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -307.353443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.353443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.353443 (E_RNA) where: Base-Base interactions energy: -204.636 where: short stacking energy: -99.743 Base-Backbone interact. energy: -0.061 local terms energy: -102.655741 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -13.631 flat angles C4'-P-C4' energy: -19.700 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -30.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -284.967288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.967288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.967288 (E_RNA) where: Base-Base interactions energy: -183.590 where: short stacking energy: -86.389 Base-Backbone interact. energy: -0.094 local terms energy: -101.283484 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -23.390 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: 1 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -216.419519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.419519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.419519 (E_RNA) where: Base-Base interactions energy: -124.340 where: short stacking energy: -72.979 Base-Backbone interact. energy: -1.164 local terms energy: -90.915097 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -18.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -182.106948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.106948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.106948 (E_RNA) where: Base-Base interactions energy: -103.535 where: short stacking energy: -62.373 Base-Backbone interact. energy: 0.982 local terms energy: -79.554031 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -9.919 flat angles C4'-P-C4' energy: -16.720 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -11.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -125.599106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.599106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.599106 (E_RNA) where: Base-Base interactions energy: -64.121 where: short stacking energy: -38.015 Base-Backbone interact. energy: 0.980 local terms energy: -62.458049 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -14.262 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -0.289 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: 5 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -113.270789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.270789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.270789 (E_RNA) where: Base-Base interactions energy: -52.394 where: short stacking energy: -43.977 Base-Backbone interact. energy: 4.225 local terms energy: -65.101408 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -16.348 flat angles C4'-P-C4' energy: -11.186 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -9.038 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: 2 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -94.726907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.726907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.726907 (E_RNA) where: Base-Base interactions energy: -35.865 where: short stacking energy: -36.165 Base-Backbone interact. energy: -0.121 local terms energy: -58.740839 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -12.658 flat angles P-C4'-P energy: -3.407 tors. eta vs tors. theta energy: -4.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -347.676396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.676396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.676396 (E_RNA) where: Base-Base interactions energy: -235.486 where: short stacking energy: -101.980 Base-Backbone interact. energy: -1.246 local terms energy: -110.943873 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -33.175 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: 2, replica: 10 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -343.049268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.049268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.049268 (E_RNA) where: Base-Base interactions energy: -230.730 where: short stacking energy: -111.647 Base-Backbone interact. energy: -1.172 local terms energy: -111.146765 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -22.505 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -33.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -312.277668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.277668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.277668 (E_RNA) where: Base-Base interactions energy: -211.082 where: short stacking energy: -93.533 Base-Backbone interact. energy: -0.319 local terms energy: -100.877058 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -23.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -301.546407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.546407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.546407 (E_RNA) where: Base-Base interactions energy: -204.488 where: short stacking energy: -89.475 Base-Backbone interact. energy: -0.323 local terms energy: -96.735971 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -17.049 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -24.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -287.057709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.057709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.057709 (E_RNA) where: Base-Base interactions energy: -187.338 where: short stacking energy: -98.213 Base-Backbone interact. energy: -0.241 local terms energy: -99.478062 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -25.122 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: 6, replica: 1 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -190.527781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.527781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.527781 (E_RNA) where: Base-Base interactions energy: -102.533 where: short stacking energy: -62.605 Base-Backbone interact. energy: -0.185 local terms energy: -87.809428 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -12.192 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: 7, replica: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -191.279005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.279005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.279005 (E_RNA) where: Base-Base interactions energy: -112.796 where: short stacking energy: -62.631 Base-Backbone interact. energy: -0.180 local terms energy: -78.302997 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -17.424 flat angles P-C4'-P energy: -8.475 tors. eta vs tors. theta energy: -12.446 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: 8 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -171.741712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.741712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.741712 (E_RNA) where: Base-Base interactions energy: -93.782 where: short stacking energy: -50.742 Base-Backbone interact. energy: 0.157 local terms energy: -78.116414 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -12.027 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: 2 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -116.317105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.317105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.317105 (E_RNA) where: Base-Base interactions energy: -55.308 where: short stacking energy: -49.300 Base-Backbone interact. energy: 0.335 local terms energy: -61.344353 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -13.633 flat angles P-C4'-P energy: -7.216 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: 10, replica: 5 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -113.301739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.301739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.301739 (E_RNA) where: Base-Base interactions energy: -47.506 where: short stacking energy: -43.352 Base-Backbone interact. energy: 1.598 local terms energy: -67.394248 where: bonds (distance) C4'-P energy: -12.505 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -9.652 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -8.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -353.345380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.345380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.345380 (E_RNA) where: Base-Base interactions energy: -234.814 where: short stacking energy: -114.473 Base-Backbone interact. energy: -0.927 local terms energy: -117.604540 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -31.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -336.585878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.585878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.585878 (E_RNA) where: Base-Base interactions energy: -225.597 where: short stacking energy: -114.038 Base-Backbone interact. energy: 0.386 local terms energy: -111.373967 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -32.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -307.427606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.427606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.427606 (E_RNA) where: Base-Base interactions energy: -196.889 where: short stacking energy: -87.880 Base-Backbone interact. energy: -0.979 local terms energy: -109.559495 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -25.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -304.013419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.013419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.013419 (E_RNA) where: Base-Base interactions energy: -206.175 where: short stacking energy: -103.014 Base-Backbone interact. energy: -0.320 local terms energy: -97.518228 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -15.817 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -26.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -291.312408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.312408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.312408 (E_RNA) where: Base-Base interactions energy: -193.387 where: short stacking energy: -90.172 Base-Backbone interact. energy: -0.121 local terms energy: -97.804741 where: bonds (distance) C4'-P energy: -13.031 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -26.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -212.499478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.499478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.499478 (E_RNA) where: Base-Base interactions energy: -126.709 where: short stacking energy: -62.181 Base-Backbone interact. energy: -0.409 local terms energy: -85.381455 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -12.797 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -16.921 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: 7, replica: 1 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -173.183606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.183606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.183606 (E_RNA) where: Base-Base interactions energy: -92.808 where: short stacking energy: -54.313 Base-Backbone interact. energy: -0.489 local terms energy: -79.887055 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -17.104 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -7.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -130.048921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.048921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.048921 (E_RNA) where: Base-Base interactions energy: -53.919 where: short stacking energy: -48.444 Base-Backbone interact. energy: 0.754 local terms energy: -76.884347 where: bonds (distance) C4'-P energy: -13.035 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -10.797 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: 9, replica: 8 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -150.628418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.628418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.628418 (E_RNA) where: Base-Base interactions energy: -86.626 where: short stacking energy: -45.466 Base-Backbone interact. energy: -0.400 local terms energy: -63.602785 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -11.234 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -5.748 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: 10, replica: 5 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -114.067780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.067780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.067780 (E_RNA) where: Base-Base interactions energy: -54.583 where: short stacking energy: -34.400 Base-Backbone interact. energy: -0.470 local terms energy: -59.014281 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -7.829 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -2.733 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: 10 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -338.264947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.264947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.264947 (E_RNA) where: Base-Base interactions energy: -219.501 where: short stacking energy: -110.161 Base-Backbone interact. energy: -0.001 local terms energy: -118.762975 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -32.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -336.336629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.336629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.336629 (E_RNA) where: Base-Base interactions energy: -231.693 where: short stacking energy: -104.696 Base-Backbone interact. energy: -0.832 local terms energy: -103.811294 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -34.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -303.576523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.576523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.576523 (E_RNA) where: Base-Base interactions energy: -195.889 where: short stacking energy: -102.578 Base-Backbone interact. energy: 0.006 local terms energy: -107.692953 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -27.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -310.521491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.521491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.521491 (E_RNA) where: Base-Base interactions energy: -203.175 where: short stacking energy: -103.903 Base-Backbone interact. energy: -0.597 local terms energy: -106.749514 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -26.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -287.238848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.238848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.238848 (E_RNA) where: Base-Base interactions energy: -184.694 where: short stacking energy: -88.431 Base-Backbone interact. energy: -0.730 local terms energy: -101.814935 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -25.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -225.882322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.882322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.882322 (E_RNA) where: Base-Base interactions energy: -133.694 where: short stacking energy: -79.016 Base-Backbone interact. energy: -0.608 local terms energy: -91.579936 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -17.169 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: 7, replica: 1 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -186.119644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.119644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.119644 (E_RNA) where: Base-Base interactions energy: -111.071 where: short stacking energy: -61.037 Base-Backbone interact. energy: -0.092 local terms energy: -74.956077 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -8.787 tors. eta vs tors. theta energy: -8.818 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: 8, replica: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -115.046887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.046887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.046887 (E_RNA) where: Base-Base interactions energy: -40.945 where: short stacking energy: -39.798 Base-Backbone interact. energy: -1.042 local terms energy: -73.059648 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -9.550 flat angles P-C4'-P energy: -16.302 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: 5 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -117.833623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.833623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.833623 (E_RNA) where: Base-Base interactions energy: -55.841 where: short stacking energy: -36.961 Base-Backbone interact. energy: -0.261 local terms energy: -61.731941 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -12.338 flat angles P-C4'-P energy: -8.920 tors. eta vs tors. theta energy: -2.938 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: 10, replica: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -110.434633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.434633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.434633 (E_RNA) where: Base-Base interactions energy: -49.602 where: short stacking energy: -40.670 Base-Backbone interact. energy: -0.021 local terms energy: -60.811272 where: bonds (distance) C4'-P energy: -12.109 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -0.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -344.775339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.775339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.775339 (E_RNA) where: Base-Base interactions energy: -226.769 where: short stacking energy: -113.973 Base-Backbone interact. energy: -0.212 local terms energy: -117.794534 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -32.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -339.980590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.980590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.980590 (E_RNA) where: Base-Base interactions energy: -231.338 where: short stacking energy: -106.023 Base-Backbone interact. energy: -0.010 local terms energy: -108.633026 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -21.818 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -31.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -302.466416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.466416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.466416 (E_RNA) where: Base-Base interactions energy: -198.247 where: short stacking energy: -98.690 Base-Backbone interact. energy: -0.675 local terms energy: -103.544430 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -27.533 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: 7 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -281.547615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.547615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.547615 (E_RNA) where: Base-Base interactions energy: -178.603 where: short stacking energy: -90.340 Base-Backbone interact. energy: -0.412 local terms energy: -102.532548 where: bonds (distance) C4'-P energy: -13.653 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -26.305 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: 5, replica: 3 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -277.056700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.056700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.056700 (E_RNA) where: Base-Base interactions energy: -177.397 where: short stacking energy: -91.450 Base-Backbone interact. energy: -0.318 local terms energy: -99.341406 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -18.101 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -28.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -209.615891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.615891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.615891 (E_RNA) where: Base-Base interactions energy: -124.803 where: short stacking energy: -73.107 Base-Backbone interact. energy: -0.246 local terms energy: -84.567074 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -13.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -246.879792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.879792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.879792 (E_RNA) where: Base-Base interactions energy: -160.832 where: short stacking energy: -88.289 Base-Backbone interact. energy: -0.590 local terms energy: -85.457879 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -20.234 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: 8, replica: 5 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -130.447962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.447962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.447962 (E_RNA) where: Base-Base interactions energy: -71.121 where: short stacking energy: -47.433 Base-Backbone interact. energy: -0.104 local terms energy: -59.222719 where: bonds (distance) C4'-P energy: -13.285 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -6.498 tors. eta vs tors. theta energy: -3.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -145.061658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.061658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.061658 (E_RNA) where: Base-Base interactions energy: -70.669 where: short stacking energy: -40.731 Base-Backbone interact. energy: -0.788 local terms energy: -73.604024 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -10.590 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: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -107.585188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.585188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.585188 (E_RNA) where: Base-Base interactions energy: -39.206 where: short stacking energy: -29.981 Base-Backbone interact. energy: -0.456 local terms energy: -67.923038 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -12.940 flat angles P-C4'-P energy: -6.042 tors. eta vs tors. theta energy: -6.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -347.413070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.413070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.413070 (E_RNA) where: Base-Base interactions energy: -233.040 where: short stacking energy: -106.008 Base-Backbone interact. energy: -1.768 local terms energy: -112.604389 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -34.136 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: 4 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -346.444160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.444160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.444160 (E_RNA) where: Base-Base interactions energy: -228.959 where: short stacking energy: -104.739 Base-Backbone interact. energy: -2.076 local terms energy: -115.408551 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -21.632 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -31.159 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: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -288.282198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.282198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.282198 (E_RNA) where: Base-Base interactions energy: -188.563 where: short stacking energy: -86.268 Base-Backbone interact. energy: -0.627 local terms energy: -99.091989 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -26.278 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: 4, replica: 6 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -286.650717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.650717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.650717 (E_RNA) where: Base-Base interactions energy: -185.359 where: short stacking energy: -84.221 Base-Backbone interact. energy: -0.444 local terms energy: -100.847947 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -26.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -277.088985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.088985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.088985 (E_RNA) where: Base-Base interactions energy: -183.298 where: short stacking energy: -88.503 Base-Backbone interact. energy: 1.373 local terms energy: -95.164055 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -11.251 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: 6, replica: 1 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -189.908580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.908580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.908580 (E_RNA) where: Base-Base interactions energy: -113.796 where: short stacking energy: -61.479 Base-Backbone interact. energy: -0.415 local terms energy: -75.697259 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -12.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -223.245771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.245771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.245771 (E_RNA) where: Base-Base interactions energy: -143.456 where: short stacking energy: -73.719 Base-Backbone interact. energy: -0.322 local terms energy: -79.467678 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -19.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -119.836917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.836917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.836917 (E_RNA) where: Base-Base interactions energy: -55.681 where: short stacking energy: -44.726 Base-Backbone interact. energy: -0.352 local terms energy: -63.803485 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -13.650 flat angles C4'-P-C4' energy: -15.855 flat angles P-C4'-P energy: -11.373 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: 9, replica: 2 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -115.804403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.804403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.804403 (E_RNA) where: Base-Base interactions energy: -56.775 where: short stacking energy: -49.243 Base-Backbone interact. energy: -0.169 local terms energy: -58.859899 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -14.176 flat angles C4'-P-C4' energy: -10.153 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -5.491 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: 8 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -108.987649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.987649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.987649 (E_RNA) where: Base-Base interactions energy: -48.098 where: short stacking energy: -43.048 Base-Backbone interact. energy: -0.122 local terms energy: -60.767628 where: bonds (distance) C4'-P energy: -13.326 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -13.712 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: -6.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -351.335239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.335239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.335239 (E_RNA) where: Base-Base interactions energy: -238.912 where: short stacking energy: -108.946 Base-Backbone interact. energy: -1.730 local terms energy: -110.693611 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -31.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -305.374352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.374352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.374352 (E_RNA) where: Base-Base interactions energy: -200.698 where: short stacking energy: -95.663 Base-Backbone interact. energy: -0.898 local terms energy: -103.778996 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -24.310 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: 4 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -324.325585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.325585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.325585 (E_RNA) where: Base-Base interactions energy: -227.972 where: short stacking energy: -105.152 Base-Backbone interact. energy: -0.009 local terms energy: -96.344727 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -27.889 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: 3 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -273.609776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.609776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.609776 (E_RNA) where: Base-Base interactions energy: -179.203 where: short stacking energy: -86.596 Base-Backbone interact. energy: -0.321 local terms energy: -94.086315 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -19.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -284.953418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.953418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.953418 (E_RNA) where: Base-Base interactions energy: -181.756 where: short stacking energy: -105.778 Base-Backbone interact. energy: -0.001 local terms energy: -103.196731 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -17.312 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: 6, replica: 9 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -241.922714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.922714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.922714 (E_RNA) where: Base-Base interactions energy: -147.617 where: short stacking energy: -84.918 Base-Backbone interact. energy: 0.367 local terms energy: -94.672160 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -19.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -190.742525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.742525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.742525 (E_RNA) where: Base-Base interactions energy: -118.054 where: short stacking energy: -64.789 Base-Backbone interact. energy: -0.310 local terms energy: -72.378403 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -15.616 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -11.474 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: 8, replica: 2 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -122.962781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.962781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.962781 (E_RNA) where: Base-Base interactions energy: -45.594 where: short stacking energy: -45.594 Base-Backbone interact. energy: -0.322 local terms energy: -77.046851 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -14.054 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -10.089 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: 9, replica: 5 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -125.233294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.233294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.233294 (E_RNA) where: Base-Base interactions energy: -56.058 where: short stacking energy: -56.058 Base-Backbone interact. energy: -0.010 local terms energy: -69.165128 where: bonds (distance) C4'-P energy: -13.462 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -16.914 flat angles P-C4'-P energy: -8.141 tors. eta vs tors. theta energy: -12.447 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: 10, replica: 8 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -125.369350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.369350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.369350 (E_RNA) where: Base-Base interactions energy: -45.645 where: short stacking energy: -41.444 Base-Backbone interact. energy: -0.148 local terms energy: -79.576302 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -12.856 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: 10 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -351.757829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.757829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.757829 (E_RNA) where: Base-Base interactions energy: -235.205 where: short stacking energy: -114.809 Base-Backbone interact. energy: -0.008 local terms energy: -116.545160 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -33.347 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: 2, replica: 7 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -311.213265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.213265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.213265 (E_RNA) where: Base-Base interactions energy: -208.394 where: short stacking energy: -97.902 Base-Backbone interact. energy: -0.899 local terms energy: -101.920198 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -27.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -347.837368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.837368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.837368 (E_RNA) where: Base-Base interactions energy: -235.670 where: short stacking energy: -109.207 Base-Backbone interact. energy: -0.269 local terms energy: -111.898877 where: bonds (distance) C4'-P energy: -12.755 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -33.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -305.928404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.928404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.928404 (E_RNA) where: Base-Base interactions energy: -208.797 where: short stacking energy: -104.120 Base-Backbone interact. energy: -0.003 local terms energy: -97.128322 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -30.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -283.206648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.206648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.206648 (E_RNA) where: Base-Base interactions energy: -181.514 where: short stacking energy: -96.423 Base-Backbone interact. energy: -0.100 local terms energy: -101.592954 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -27.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -237.877330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.877330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.877330 (E_RNA) where: Base-Base interactions energy: -150.037 where: short stacking energy: -74.967 Base-Backbone interact. energy: -0.659 local terms energy: -87.181111 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -16.384 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -19.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -203.403631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.403631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.403631 (E_RNA) where: Base-Base interactions energy: -123.469 where: short stacking energy: -70.009 Base-Backbone interact. energy: 1.526 local terms energy: -81.460345 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -13.937 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -9.185 tors. eta vs tors. theta energy: -15.348 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: 8, replica: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -141.354773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.354773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.354773 (E_RNA) where: Base-Base interactions energy: -69.475 where: short stacking energy: -53.637 Base-Backbone interact. energy: -0.272 local terms energy: -71.607860 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -14.229 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -6.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -112.086592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.086592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.086592 (E_RNA) where: Base-Base interactions energy: -36.619 where: short stacking energy: -36.619 Base-Backbone interact. energy: -0.201 local terms energy: -75.266848 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -9.441 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: 5 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -104.575893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.575893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.575893 (E_RNA) where: Base-Base interactions energy: -38.627 where: short stacking energy: -38.627 Base-Backbone interact. energy: -0.297 local terms energy: -65.651415 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -5.552 tors. eta vs tors. theta energy: 0.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -348.644732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.644732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.644732 (E_RNA) where: Base-Base interactions energy: -232.130 where: short stacking energy: -103.508 Base-Backbone interact. energy: -0.043 local terms energy: -116.471917 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -31.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -339.696225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.696225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.696225 (E_RNA) where: Base-Base interactions energy: -229.612 where: short stacking energy: -114.929 Base-Backbone interact. energy: -0.492 local terms energy: -109.592944 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -32.234 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: 3, replica: 7 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -293.201157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.201157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.201157 (E_RNA) where: Base-Base interactions energy: -187.617 where: short stacking energy: -83.702 Base-Backbone interact. energy: -0.356 local terms energy: -105.228687 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -23.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -308.669087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.669087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.669087 (E_RNA) where: Base-Base interactions energy: -208.109 where: short stacking energy: -94.506 Base-Backbone interact. energy: -0.117 local terms energy: -100.443891 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -26.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -292.369370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.369370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.369370 (E_RNA) where: Base-Base interactions energy: -195.365 where: short stacking energy: -102.653 Base-Backbone interact. energy: 0.079 local terms energy: -97.083446 where: bonds (distance) C4'-P energy: -12.846 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -9.479 tors. eta vs tors. theta energy: -31.148 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: 475 Temperature: 1.150000 Total energy: -239.816693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.816693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.816693 (E_RNA) where: Base-Base interactions energy: -154.945 where: short stacking energy: -83.806 Base-Backbone interact. energy: 0.749 local terms energy: -85.620681 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -18.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -200.401184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.401184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.401184 (E_RNA) where: Base-Base interactions energy: -128.318 where: short stacking energy: -73.450 Base-Backbone interact. energy: -0.138 local terms energy: -71.944661 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -11.963 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -14.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -117.988893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.988893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.988893 (E_RNA) where: Base-Base interactions energy: -33.989 where: short stacking energy: -33.989 Base-Backbone interact. energy: -0.233 local terms energy: -83.767160 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -18.348 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -7.382 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: 2 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -122.530538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.530538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.530538 (E_RNA) where: Base-Base interactions energy: -56.497 where: short stacking energy: -35.750 Base-Backbone interact. energy: -0.406 local terms energy: -65.627801 where: bonds (distance) C4'-P energy: -11.976 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -18.888 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -6.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -146.610746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.610746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.610746 (E_RNA) where: Base-Base interactions energy: -76.657 where: short stacking energy: -46.913 Base-Backbone interact. energy: -0.363 local terms energy: -69.590787 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -12.461 flat angles P-C4'-P energy: -6.699 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: 1, replica: 4 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -347.305135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.305135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.305135 (E_RNA) where: Base-Base interactions energy: -228.493 where: short stacking energy: -104.546 Base-Backbone interact. energy: -0.021 local terms energy: -118.791390 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -16.357 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: 2, replica: 10 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -344.306227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.306227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.306227 (E_RNA) where: Base-Base interactions energy: -240.550 where: short stacking energy: -106.163 Base-Backbone interact. energy: -0.004 local terms energy: -103.752181 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -31.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -297.476808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.476808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.476808 (E_RNA) where: Base-Base interactions energy: -199.629 where: short stacking energy: -93.587 Base-Backbone interact. energy: -0.457 local terms energy: -97.390899 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -25.423 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: 476 Temperature: 1.050000 Total energy: -311.458123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.458123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.458123 (E_RNA) where: Base-Base interactions energy: -206.759 where: short stacking energy: -95.402 Base-Backbone interact. energy: -0.001 local terms energy: -104.698178 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -30.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -283.285636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.285636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.285636 (E_RNA) where: Base-Base interactions energy: -188.138 where: short stacking energy: -88.898 Base-Backbone interact. energy: -0.094 local terms energy: -95.053460 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -12.272 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: 6, replica: 9 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -263.016023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.016023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.016023 (E_RNA) where: Base-Base interactions energy: -166.285 where: short stacking energy: -88.832 Base-Backbone interact. energy: -1.299 local terms energy: -95.432581 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -24.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -204.610268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.610268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.610268 (E_RNA) where: Base-Base interactions energy: -124.553 where: short stacking energy: -67.485 Base-Backbone interact. energy: -0.626 local terms energy: -79.431494 where: bonds (distance) C4'-P energy: -12.882 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -12.311 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: 476 Temperature: 1.250000 Total energy: -127.209620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.209620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.209620 (E_RNA) where: Base-Base interactions energy: -58.034 where: short stacking energy: -41.518 Base-Backbone interact. energy: -0.254 local terms energy: -68.921025 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -19.580 flat angles P-C4'-P energy: -8.225 tors. eta vs tors. theta energy: -4.852 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: 9, replica: 2 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -126.672716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.672716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.672716 (E_RNA) where: Base-Base interactions energy: -49.017 where: short stacking energy: -46.007 Base-Backbone interact. energy: -0.151 local terms energy: -77.505520 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: -10.083 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: 10, replica: 5 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -112.496024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.496024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.496024 (E_RNA) where: Base-Base interactions energy: -46.984 where: short stacking energy: -43.205 Base-Backbone interact. energy: -0.334 local terms energy: -65.178357 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -11.062 flat angles C4'-P-C4' energy: -20.145 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -5.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -349.546215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.546215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.546215 (E_RNA) where: Base-Base interactions energy: -242.524 where: short stacking energy: -108.397 Base-Backbone interact. energy: -0.747 local terms energy: -106.275655 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -30.549 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: 10 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -344.190488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.190488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.190488 (E_RNA) where: Base-Base interactions energy: -223.267 where: short stacking energy: -104.238 Base-Backbone interact. energy: -1.801 local terms energy: -119.122560 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -34.063 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: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -300.946228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.946228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.946228 (E_RNA) where: Base-Base interactions energy: -203.301 where: short stacking energy: -101.416 Base-Backbone interact. energy: 0.384 local terms energy: -98.029400 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -17.304 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -25.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -290.615645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.615645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.615645 (E_RNA) where: Base-Base interactions energy: -181.918 where: short stacking energy: -92.957 Base-Backbone interact. energy: -0.791 local terms energy: -107.906418 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -28.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -289.353416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.353416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.353416 (E_RNA) where: Base-Base interactions energy: -181.722 where: short stacking energy: -83.878 Base-Backbone interact. energy: -1.544 local terms energy: -106.087365 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -28.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -256.005229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.005229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.005229 (E_RNA) where: Base-Base interactions energy: -166.856 where: short stacking energy: -85.765 Base-Backbone interact. energy: -0.138 local terms energy: -89.011410 where: bonds (distance) C4'-P energy: -12.174 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -20.921 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: 7, replica: 1 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -222.622655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.622655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.622655 (E_RNA) where: Base-Base interactions energy: -129.731 where: short stacking energy: -82.464 Base-Backbone interact. energy: -0.376 local terms energy: -92.515143 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -18.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -121.779109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.779109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.779109 (E_RNA) where: Base-Base interactions energy: -51.373 where: short stacking energy: -47.531 Base-Backbone interact. energy: -0.175 local terms energy: -70.230986 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -1.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -116.676930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.676930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.676930 (E_RNA) where: Base-Base interactions energy: -42.387 where: short stacking energy: -42.387 Base-Backbone interact. energy: -0.155 local terms energy: -74.135248 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -6.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -100.439445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.439445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.439445 (E_RNA) where: Base-Base interactions energy: -34.400 where: short stacking energy: -31.431 Base-Backbone interact. energy: -1.226 local terms energy: -64.812756 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -8.565 tors. eta vs tors. theta energy: 1.443 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: 10 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -346.836672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.836672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.836672 (E_RNA) where: Base-Base interactions energy: -232.317 where: short stacking energy: -101.656 Base-Backbone interact. energy: -0.044 local terms energy: -114.476259 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -33.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -346.103977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.103977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.103977 (E_RNA) where: Base-Base interactions energy: -241.311 where: short stacking energy: -109.766 Base-Backbone interact. energy: -0.013 local terms energy: -104.780137 where: bonds (distance) C4'-P energy: -14.336 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -11.060 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: 3, replica: 6 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -299.227336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.227336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.227336 (E_RNA) where: Base-Base interactions energy: -202.490 where: short stacking energy: -97.402 Base-Backbone interact. energy: -0.039 local terms energy: -96.698860 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -25.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -296.309993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.309993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.309993 (E_RNA) where: Base-Base interactions energy: -202.986 where: short stacking energy: -91.669 Base-Backbone interact. energy: -1.341 local terms energy: -91.983004 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -24.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -302.374790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.374790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.374790 (E_RNA) where: Base-Base interactions energy: -195.275 where: short stacking energy: -97.370 Base-Backbone interact. energy: -0.749 local terms energy: -106.350995 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -30.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -238.094826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.094826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.094826 (E_RNA) where: Base-Base interactions energy: -151.111 where: short stacking energy: -74.599 Base-Backbone interact. energy: -0.087 local terms energy: -86.896964 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -19.051 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -16.045 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: 2 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -138.828022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.828022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.828022 (E_RNA) where: Base-Base interactions energy: -60.774 where: short stacking energy: -54.281 Base-Backbone interact. energy: -0.622 local terms energy: -77.431783 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -18.468 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -8.410 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: 1 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -189.655894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.655894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.655894 (E_RNA) where: Base-Base interactions energy: -103.376 where: short stacking energy: -57.277 Base-Backbone interact. energy: -0.271 local terms energy: -86.008523 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -8.124 tors. eta vs tors. theta energy: -18.889 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: 478 Temperature: 1.300000 Total energy: -115.684964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.684964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.684964 (E_RNA) where: Base-Base interactions energy: -48.258 where: short stacking energy: -37.606 Base-Backbone interact. energy: -0.361 local terms energy: -67.066634 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -9.512 tors. eta vs tors. theta energy: -2.560 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: 10, replica: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -123.580193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.580193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.580193 (E_RNA) where: Base-Base interactions energy: -50.683 where: short stacking energy: -46.134 Base-Backbone interact. energy: -0.249 local terms energy: -72.648606 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -17.635 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -5.909 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: 1, replica: 10 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -351.723501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.723501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.723501 (E_RNA) where: Base-Base interactions energy: -236.524 where: short stacking energy: -107.520 Base-Backbone interact. energy: -0.210 local terms energy: -114.989246 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -34.652 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: 2, replica: 4 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -340.488085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.488085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.488085 (E_RNA) where: Base-Base interactions energy: -225.897 where: short stacking energy: -106.130 Base-Backbone interact. energy: -0.197 local terms energy: -114.394094 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -30.406 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: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -303.985083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.985083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.985083 (E_RNA) where: Base-Base interactions energy: -193.924 where: short stacking energy: -96.401 Base-Backbone interact. energy: -0.605 local terms energy: -109.456266 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -27.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -298.860536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.860536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.860536 (E_RNA) where: Base-Base interactions energy: -197.048 where: short stacking energy: -88.623 Base-Backbone interact. energy: -0.508 local terms energy: -101.305036 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -26.741 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: 7 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -264.190923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.190923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.190923 (E_RNA) where: Base-Base interactions energy: -187.277 where: short stacking energy: -90.028 Base-Backbone interact. energy: 1.388 local terms energy: -78.302017 where: bonds (distance) C4'-P energy: -14.982 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -13.478 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: -21.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -234.009199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.009199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.009199 (E_RNA) where: Base-Base interactions energy: -149.207 where: short stacking energy: -86.421 Base-Backbone interact. energy: -0.005 local terms energy: -84.797424 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -7.860 tors. eta vs tors. theta energy: -19.159 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: 7, replica: 2 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -133.970795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.970795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.970795 (E_RNA) where: Base-Base interactions energy: -55.821 where: short stacking energy: -38.333 Base-Backbone interact. energy: 0.499 local terms energy: -78.648724 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -14.717 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -5.558 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: 8, replica: 1 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -193.295937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.295937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.295937 (E_RNA) where: Base-Base interactions energy: -112.623 where: short stacking energy: -65.892 Base-Backbone interact. energy: 0.568 local terms energy: -81.241182 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -1.241 tors. eta vs tors. theta energy: -15.302 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: 479 Temperature: 1.300000 Total energy: -121.418887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.418887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.418887 (E_RNA) where: Base-Base interactions energy: -51.155 where: short stacking energy: -43.005 Base-Backbone interact. energy: -0.060 local terms energy: -70.203211 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -15.835 flat angles P-C4'-P energy: -7.307 tors. eta vs tors. theta energy: -8.708 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: 10, replica: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -107.384407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.384407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.384407 (E_RNA) where: Base-Base interactions energy: -35.008 where: short stacking energy: -33.341 Base-Backbone interact. energy: 0.223 local terms energy: -72.599068 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -14.413 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -5.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -349.100684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.100684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.100684 (E_RNA) where: Base-Base interactions energy: -237.556 where: short stacking energy: -105.583 Base-Backbone interact. energy: -1.019 local terms energy: -110.525826 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -32.306 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: 10 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -335.314963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.314963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.314963 (E_RNA) where: Base-Base interactions energy: -224.110 where: short stacking energy: -94.777 Base-Backbone interact. energy: -0.801 local terms energy: -110.403704 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -31.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -303.433795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.433795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.433795 (E_RNA) where: Base-Base interactions energy: -199.489 where: short stacking energy: -101.791 Base-Backbone interact. energy: -0.315 local terms energy: -103.629033 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -29.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -297.288924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.288924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.288924 (E_RNA) where: Base-Base interactions energy: -199.585 where: short stacking energy: -92.806 Base-Backbone interact. energy: -0.202 local terms energy: -97.502032 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -22.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -267.509932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.509932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.509932 (E_RNA) where: Base-Base interactions energy: -175.751 where: short stacking energy: -92.951 Base-Backbone interact. energy: -0.014 local terms energy: -91.745141 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -20.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -265.595247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.595247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.595247 (E_RNA) where: Base-Base interactions energy: -174.781 where: short stacking energy: -80.247 Base-Backbone interact. energy: -0.727 local terms energy: -90.087052 where: bonds (distance) C4'-P energy: -12.008 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -25.027 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: 1 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -193.702326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.702326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.702326 (E_RNA) where: Base-Base interactions energy: -120.140 where: short stacking energy: -76.407 Base-Backbone interact. energy: -0.167 local terms energy: -73.395320 where: bonds (distance) C4'-P energy: -8.545 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -18.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -112.663832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.663832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.663832 (E_RNA) where: Base-Base interactions energy: -44.401 where: short stacking energy: -44.401 Base-Backbone interact. energy: -0.321 local terms energy: -67.941709 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -9.636 tors. eta vs tors. theta energy: -4.411 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: 9, replica: 8 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -112.415022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.415022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.415022 (E_RNA) where: Base-Base interactions energy: -38.264 where: short stacking energy: -37.098 Base-Backbone interact. energy: 0.275 local terms energy: -74.426414 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -6.786 tors. eta vs tors. theta energy: -8.050 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: 10, replica: 5 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -116.626037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.626037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.626037 (E_RNA) where: Base-Base interactions energy: -37.399 where: short stacking energy: -37.399 Base-Backbone interact. energy: -0.127 local terms energy: -79.100346 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: -4.935 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: 1, replica: 4 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -339.464087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.464087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.464087 (E_RNA) where: Base-Base interactions energy: -233.874 where: short stacking energy: -104.417 Base-Backbone interact. energy: -0.253 local terms energy: -105.337909 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -31.529 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: 2, replica: 6 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -308.660856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.660856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.660856 (E_RNA) where: Base-Base interactions energy: -200.234 where: short stacking energy: -110.392 Base-Backbone interact. energy: -0.929 local terms energy: -107.497373 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -18.012 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -32.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -329.176671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.176671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.176671 (E_RNA) where: Base-Base interactions energy: -214.188 where: short stacking energy: -108.272 Base-Backbone interact. energy: -1.735 local terms energy: -113.253927 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -33.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -293.629751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.629751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.629751 (E_RNA) where: Base-Base interactions energy: -188.999 where: short stacking energy: -96.226 Base-Backbone interact. energy: -0.030 local terms energy: -104.600666 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -26.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -291.217860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.217860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.217860 (E_RNA) where: Base-Base interactions energy: -187.913 where: short stacking energy: -88.086 Base-Backbone interact. energy: -0.002 local terms energy: -103.303010 where: bonds (distance) C4'-P energy: -14.737 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -28.013 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: 6, replica: 7 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -259.542284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.542284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.542284 (E_RNA) where: Base-Base interactions energy: -162.140 where: short stacking energy: -83.473 Base-Backbone interact. energy: -0.110 local terms energy: -97.292272 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -21.646 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: 1 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -185.614561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.614561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.614561 (E_RNA) where: Base-Base interactions energy: -102.085 where: short stacking energy: -61.736 Base-Backbone interact. energy: -0.348 local terms energy: -83.181941 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -14.653 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: 2 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -124.690744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.690744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.690744 (E_RNA) where: Base-Base interactions energy: -54.767 where: short stacking energy: -54.437 Base-Backbone interact. energy: 0.575 local terms energy: -70.498228 where: bonds (distance) C4'-P energy: -12.445 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -8.959 tors. eta vs tors. theta energy: -9.685 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: 8 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -115.535529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.535529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.535529 (E_RNA) where: Base-Base interactions energy: -54.775 where: short stacking energy: -45.921 Base-Backbone interact. energy: -0.619 local terms energy: -60.141485 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -13.343 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: 1.887 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: 10, replica: 5 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -109.114358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.114358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.114358 (E_RNA) where: Base-Base interactions energy: -42.743 where: short stacking energy: -42.743 Base-Backbone interact. energy: -0.159 local terms energy: -66.212398 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -16.400 flat angles P-C4'-P energy: -6.786 tors. eta vs tors. theta energy: -4.936 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: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -309.842925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.842925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.842925 (E_RNA) where: Base-Base interactions energy: -197.012 where: short stacking energy: -102.063 Base-Backbone interact. energy: -0.510 local terms energy: -112.320850 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -32.254 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: 4 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -338.190126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.190126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.190126 (E_RNA) where: Base-Base interactions energy: -231.618 where: short stacking energy: -109.128 Base-Backbone interact. energy: -0.429 local terms energy: -106.142795 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -15.345 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -31.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -332.943541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.943541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.943541 (E_RNA) where: Base-Base interactions energy: -226.474 where: short stacking energy: -109.182 Base-Backbone interact. energy: -0.602 local terms energy: -105.867034 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -31.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -294.040878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.040878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.040878 (E_RNA) where: Base-Base interactions energy: -187.353 where: short stacking energy: -98.406 Base-Backbone interact. energy: -0.005 local terms energy: -106.682611 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -28.838 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: 5, replica: 3 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -286.171175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.171175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.171175 (E_RNA) where: Base-Base interactions energy: -192.873 where: short stacking energy: -90.480 Base-Backbone interact. energy: -0.444 local terms energy: -92.854289 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -16.891 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -27.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -248.110337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.110337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.110337 (E_RNA) where: Base-Base interactions energy: -166.944 where: short stacking energy: -82.681 Base-Backbone interact. energy: -0.623 local terms energy: -80.543194 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -16.013 flat angles P-C4'-P energy: -6.275 tors. eta vs tors. theta energy: -23.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -181.197681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.197681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.197681 (E_RNA) where: Base-Base interactions energy: -98.581 where: short stacking energy: -64.381 Base-Backbone interact. energy: -0.147 local terms energy: -82.469134 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -11.803 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: 2 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -112.493582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.493582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.493582 (E_RNA) where: Base-Base interactions energy: -48.957 where: short stacking energy: -46.547 Base-Backbone interact. energy: 1.968 local terms energy: -65.503942 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -14.263 flat angles C4'-P-C4' energy: -18.203 flat angles P-C4'-P energy: -6.406 tors. eta vs tors. theta energy: -3.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -108.993705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.993705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.993705 (E_RNA) where: Base-Base interactions energy: -41.705 where: short stacking energy: -41.705 Base-Backbone interact. energy: 0.651 local terms energy: -67.940066 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -15.891 flat angles C4'-P-C4' energy: -11.713 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -9.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -122.408545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.408545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.408545 (E_RNA) where: Base-Base interactions energy: -57.647 where: short stacking energy: -39.511 Base-Backbone interact. energy: -0.084 local terms energy: -64.677823 where: bonds (distance) C4'-P energy: -13.656 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: 0.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -314.566557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.566557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.566557 (E_RNA) where: Base-Base interactions energy: -209.745 where: short stacking energy: -96.520 Base-Backbone interact. energy: 0.283 local terms energy: -105.104433 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -24.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -326.912099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.912099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.912099 (E_RNA) where: Base-Base interactions energy: -214.054 where: short stacking energy: -110.379 Base-Backbone interact. energy: -1.495 local terms energy: -111.362963 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -30.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -329.897000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.897000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.897000 (E_RNA) where: Base-Base interactions energy: -211.934 where: short stacking energy: -104.903 Base-Backbone interact. energy: -1.727 local terms energy: -116.236588 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -31.359 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: 9 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -288.017998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.017998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.017998 (E_RNA) where: Base-Base interactions energy: -192.673 where: short stacking energy: -104.156 Base-Backbone interact. energy: -0.249 local terms energy: -95.095892 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -25.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -292.184622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.184622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.184622 (E_RNA) where: Base-Base interactions energy: -199.643 where: short stacking energy: -95.813 Base-Backbone interact. energy: -0.489 local terms energy: -92.052474 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -19.421 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -22.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -260.275640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.275640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.275640 (E_RNA) where: Base-Base interactions energy: -167.446 where: short stacking energy: -101.283 Base-Backbone interact. energy: -0.247 local terms energy: -92.582684 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -21.688 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: 7, replica: 1 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -197.620447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.620447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.620447 (E_RNA) where: Base-Base interactions energy: -113.837 where: short stacking energy: -70.599 Base-Backbone interact. energy: -0.099 local terms energy: -83.683768 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -19.319 flat angles P-C4'-P energy: -7.164 tors. eta vs tors. theta energy: -17.177 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: 8, replica: 8 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -148.029117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.029117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.029117 (E_RNA) where: Base-Base interactions energy: -69.155 where: short stacking energy: -40.990 Base-Backbone interact. energy: -0.098 local terms energy: -78.775971 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -5.502 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: 2 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -110.180246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.180246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.180246 (E_RNA) where: Base-Base interactions energy: -43.117 where: short stacking energy: -43.117 Base-Backbone interact. energy: -0.034 local terms energy: -67.029612 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -15.962 flat angles P-C4'-P energy: -6.034 tors. eta vs tors. theta energy: -4.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -127.324043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.324043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.324043 (E_RNA) where: Base-Base interactions energy: -71.328 where: short stacking energy: -45.055 Base-Backbone interact. energy: -0.126 local terms energy: -55.869805 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -4.943 tors. eta vs tors. theta energy: 3.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -331.327873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.327873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.327873 (E_RNA) where: Base-Base interactions energy: -216.265 where: short stacking energy: -111.092 Base-Backbone interact. energy: -0.638 local terms energy: -114.424971 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -35.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -342.015149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.015149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.015149 (E_RNA) where: Base-Base interactions energy: -227.996 where: short stacking energy: -102.458 Base-Backbone interact. energy: -0.443 local terms energy: -113.576080 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -31.796 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: 4 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -335.271135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.271135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.271135 (E_RNA) where: Base-Base interactions energy: -217.938 where: short stacking energy: -108.336 Base-Backbone interact. energy: 0.033 local terms energy: -117.365443 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -32.948 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: 9 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -275.321629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.321629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.321629 (E_RNA) where: Base-Base interactions energy: -174.890 where: short stacking energy: -94.294 Base-Backbone interact. energy: -0.851 local terms energy: -99.581113 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -29.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -296.310702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.310702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.310702 (E_RNA) where: Base-Base interactions energy: -197.542 where: short stacking energy: -96.484 Base-Backbone interact. energy: -0.755 local terms energy: -98.014502 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -22.103 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -28.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -223.105153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.105153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.105153 (E_RNA) where: Base-Base interactions energy: -141.462 where: short stacking energy: -70.609 Base-Backbone interact. energy: -1.761 local terms energy: -79.881687 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -14.597 flat angles P-C4'-P energy: -8.568 tors. eta vs tors. theta energy: -16.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -194.379885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.379885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.379885 (E_RNA) where: Base-Base interactions energy: -119.083 where: short stacking energy: -62.806 Base-Backbone interact. energy: -0.209 local terms energy: -75.088554 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -13.616 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -10.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -128.503860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.503860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.503860 (E_RNA) where: Base-Base interactions energy: -66.764 where: short stacking energy: -50.762 Base-Backbone interact. energy: -0.081 local terms energy: -61.659566 where: bonds (distance) C4'-P energy: -6.880 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -16.444 flat angles P-C4'-P energy: -8.273 tors. eta vs tors. theta energy: -10.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -115.493410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.493410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.493410 (E_RNA) where: Base-Base interactions energy: -47.706 where: short stacking energy: -42.310 Base-Backbone interact. energy: -1.961 local terms energy: -65.826113 where: bonds (distance) C4'-P energy: -13.110 bonds (distance) P-C4' energy: -15.379 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -1.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -114.244876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.244876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.244876 (E_RNA) where: Base-Base interactions energy: -48.226 where: short stacking energy: -44.690 Base-Backbone interact. energy: -0.130 local terms energy: -65.888754 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -15.071 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -4.004 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: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -318.110782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.110782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.110782 (E_RNA) where: Base-Base interactions energy: -209.930 where: short stacking energy: -101.482 Base-Backbone interact. energy: -0.902 local terms energy: -107.279628 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -30.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -340.179126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.179126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.179126 (E_RNA) where: Base-Base interactions energy: -227.162 where: short stacking energy: -106.148 Base-Backbone interact. energy: -0.261 local terms energy: -112.756906 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -31.157 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: 3, replica: 10 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -333.977593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.977593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.977593 (E_RNA) where: Base-Base interactions energy: -225.509 where: short stacking energy: -107.213 Base-Backbone interact. energy: 0.269 local terms energy: -108.737554 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -32.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -318.730225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.730225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.730225 (E_RNA) where: Base-Base interactions energy: -208.497 where: short stacking energy: -103.147 Base-Backbone interact. energy: -0.345 local terms energy: -109.888400 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -33.835 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: 5, replica: 9 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -264.665124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.665124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.665124 (E_RNA) where: Base-Base interactions energy: -173.044 where: short stacking energy: -77.239 Base-Backbone interact. energy: -0.644 local terms energy: -90.977551 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -17.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -249.988584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.988584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.988584 (E_RNA) where: Base-Base interactions energy: -155.310 where: short stacking energy: -75.443 Base-Backbone interact. energy: -0.740 local terms energy: -93.938532 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -18.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -190.977661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.977661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.977661 (E_RNA) where: Base-Base interactions energy: -112.867 where: short stacking energy: -68.795 Base-Backbone interact. energy: -0.265 local terms energy: -77.845690 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -13.165 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -15.432 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: 485 Temperature: 1.250000 Total energy: -121.324427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.324427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.324427 (E_RNA) where: Base-Base interactions energy: -52.453 where: short stacking energy: -43.348 Base-Backbone interact. energy: -1.080 local terms energy: -67.791254 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -14.380 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -2.777 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: 9, replica: 8 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -118.435199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.435199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.435199 (E_RNA) where: Base-Base interactions energy: -57.722 where: short stacking energy: -52.647 Base-Backbone interact. energy: 0.272 local terms energy: -60.984373 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -16.142 flat angles P-C4'-P energy: -3.371 tors. eta vs tors. theta energy: -7.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -115.356865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.356865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.356865 (E_RNA) where: Base-Base interactions energy: -43.317 where: short stacking energy: -43.317 Base-Backbone interact. energy: 2.335 local terms energy: -74.375092 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -17.947 flat angles P-C4'-P energy: -13.478 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: 4 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -352.910668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.910668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.910668 (E_RNA) where: Base-Base interactions energy: -242.988 where: short stacking energy: -112.397 Base-Backbone interact. energy: -0.545 local terms energy: -109.377682 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -31.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -315.054698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.054698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.054698 (E_RNA) where: Base-Base interactions energy: -205.221 where: short stacking energy: -94.385 Base-Backbone interact. energy: -0.256 local terms energy: -109.578518 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -31.406 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: 10 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -331.760752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.760752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.760752 (E_RNA) where: Base-Base interactions energy: -217.525 where: short stacking energy: -108.376 Base-Backbone interact. energy: -0.000 local terms energy: -114.234870 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -30.243 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: 3 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -305.369540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.369540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.369540 (E_RNA) where: Base-Base interactions energy: -198.273 where: short stacking energy: -94.059 Base-Backbone interact. energy: -0.119 local terms energy: -106.977873 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -30.128 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: 5, replica: 7 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -253.627882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.627882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.627882 (E_RNA) where: Base-Base interactions energy: -160.836 where: short stacking energy: -78.867 Base-Backbone interact. energy: -0.345 local terms energy: -92.447123 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -8.400 tors. eta vs tors. theta energy: -22.511 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: 6, replica: 9 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -246.103039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.103039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.103039 (E_RNA) where: Base-Base interactions energy: -143.081 where: short stacking energy: -79.671 Base-Backbone interact. energy: -1.711 local terms energy: -101.311151 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -24.186 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: 1 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -208.181387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.181387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.181387 (E_RNA) where: Base-Base interactions energy: -126.167 where: short stacking energy: -83.981 Base-Backbone interact. energy: -0.310 local terms energy: -81.704785 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -15.532 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -16.338 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: 5 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -126.787593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.787593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.787593 (E_RNA) where: Base-Base interactions energy: -51.898 where: short stacking energy: -50.304 Base-Backbone interact. energy: 0.355 local terms energy: -75.244090 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -19.162 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: -7.308 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: 9, replica: 8 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -131.048029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.048029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.048029 (E_RNA) where: Base-Base interactions energy: -72.650 where: short stacking energy: -47.006 Base-Backbone interact. energy: 0.311 local terms energy: -58.709451 where: bonds (distance) C4'-P energy: -13.855 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: 0.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -113.981784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.981784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.981784 (E_RNA) where: Base-Base interactions energy: -48.178 where: short stacking energy: -41.308 Base-Backbone interact. energy: -0.134 local terms energy: -65.669692 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -10.665 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: 0.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -347.627774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.627774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.627774 (E_RNA) where: Base-Base interactions energy: -244.108 where: short stacking energy: -110.059 Base-Backbone interact. energy: -1.557 local terms energy: -101.962720 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -16.401 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -31.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -342.972962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.972962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.972962 (E_RNA) where: Base-Base interactions energy: -234.524 where: short stacking energy: -105.504 Base-Backbone interact. energy: -1.610 local terms energy: -106.838854 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -30.717 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: 6 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -298.526327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.526327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.526327 (E_RNA) where: Base-Base interactions energy: -190.126 where: short stacking energy: -92.644 Base-Backbone interact. energy: -0.594 local terms energy: -107.806315 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -31.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -293.894236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.894236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.894236 (E_RNA) where: Base-Base interactions energy: -198.057 where: short stacking energy: -95.215 Base-Backbone interact. energy: -0.243 local terms energy: -95.594496 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -12.880 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -21.679 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: 7 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -244.167232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.167232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.167232 (E_RNA) where: Base-Base interactions energy: -145.065 where: short stacking energy: -71.212 Base-Backbone interact. energy: -0.022 local terms energy: -99.080300 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -21.201 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: 487 Temperature: 1.150000 Total energy: -248.365156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.365156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.365156 (E_RNA) where: Base-Base interactions energy: -149.584 where: short stacking energy: -80.847 Base-Backbone interact. energy: -0.492 local terms energy: -98.289250 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -12.959 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: 7, replica: 1 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -201.417507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.417507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.417507 (E_RNA) where: Base-Base interactions energy: -114.979 where: short stacking energy: -69.714 Base-Backbone interact. energy: -1.230 local terms energy: -85.208857 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -20.021 flat angles P-C4'-P energy: -7.746 tors. eta vs tors. theta energy: -12.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -132.204438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.204438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.204438 (E_RNA) where: Base-Base interactions energy: -67.221 where: short stacking energy: -55.779 Base-Backbone interact. energy: -0.170 local terms energy: -64.814085 where: bonds (distance) C4'-P energy: -10.422 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -6.417 tors. eta vs tors. theta energy: -10.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -116.648875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.648875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.648875 (E_RNA) where: Base-Base interactions energy: -53.933 where: short stacking energy: -53.933 Base-Backbone interact. energy: 2.925 local terms energy: -65.641855 where: bonds (distance) C4'-P energy: -11.317 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -15.101 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -9.474 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: 10, replica: 2 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -111.496604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.496604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.496604 (E_RNA) where: Base-Base interactions energy: -45.298 where: short stacking energy: -44.219 Base-Backbone interact. energy: 0.331 local terms energy: -66.529896 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -14.325 flat angles P-C4'-P energy: -7.882 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: 1, replica: 10 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -348.634614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.634614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.634614 (E_RNA) where: Base-Base interactions energy: -229.356 where: short stacking energy: -102.233 Base-Backbone interact. energy: -0.885 local terms energy: -118.392908 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -31.533 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: 4 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -345.267470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.267470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.267470 (E_RNA) where: Base-Base interactions energy: -234.377 where: short stacking energy: -107.777 Base-Backbone interact. energy: -0.287 local terms energy: -110.602980 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -32.411 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: 3, replica: 3 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -299.844048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.844048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.844048 (E_RNA) where: Base-Base interactions energy: -206.876 where: short stacking energy: -90.198 Base-Backbone interact. energy: -1.099 local terms energy: -91.868630 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -14.443 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -27.298 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: 6 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -299.504183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.504183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.504183 (E_RNA) where: Base-Base interactions energy: -193.425 where: short stacking energy: -92.607 Base-Backbone interact. energy: -0.032 local terms energy: -106.046686 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -30.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -248.850847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.850847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.850847 (E_RNA) where: Base-Base interactions energy: -157.993 where: short stacking energy: -86.671 Base-Backbone interact. energy: 0.326 local terms energy: -91.184586 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -18.181 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -22.847 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: 7 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -241.678597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.678597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.678597 (E_RNA) where: Base-Base interactions energy: -160.841 where: short stacking energy: -83.113 Base-Backbone interact. energy: 2.862 local terms energy: -83.699025 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -20.821 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: 7, replica: 1 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -190.212768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.212768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.212768 (E_RNA) where: Base-Base interactions energy: -120.683 where: short stacking energy: -68.727 Base-Backbone interact. energy: -0.110 local terms energy: -69.420029 where: bonds (distance) C4'-P energy: -9.234 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -20.701 flat angles P-C4'-P energy: -8.303 tors. eta vs tors. theta energy: -12.774 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: 488 Temperature: 1.250000 Total energy: -121.732025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.732025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.732025 (E_RNA) where: Base-Base interactions energy: -46.987 where: short stacking energy: -44.359 Base-Backbone interact. energy: -0.287 local terms energy: -74.458420 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: -3.172 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: 2 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -117.061058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.061058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.061058 (E_RNA) where: Base-Base interactions energy: -50.060 where: short stacking energy: -37.015 Base-Backbone interact. energy: -0.573 local terms energy: -66.427138 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -19.865 flat angles P-C4'-P energy: -8.122 tors. eta vs tors. theta energy: -0.433 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: 10, replica: 5 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -100.696508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.696508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.696508 (E_RNA) where: Base-Base interactions energy: -40.780 where: short stacking energy: -32.386 Base-Backbone interact. energy: -0.472 local terms energy: -59.444480 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -15.013 flat angles C4'-P-C4' energy: -15.072 flat angles P-C4'-P energy: -5.346 tors. eta vs tors. theta energy: -3.650 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: 1, replica: 10 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -344.792075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.792075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.792075 (E_RNA) where: Base-Base interactions energy: -229.948 where: short stacking energy: -113.848 Base-Backbone interact. energy: -0.008 local terms energy: -114.836080 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -34.374 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: 489 Temperature: 0.950000 Total energy: -322.628920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.628920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.628920 (E_RNA) where: Base-Base interactions energy: -215.705 where: short stacking energy: -106.387 Base-Backbone interact. energy: -0.061 local terms energy: -106.862650 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -32.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -335.612796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.612796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.612796 (E_RNA) where: Base-Base interactions energy: -234.469 where: short stacking energy: -107.134 Base-Backbone interact. energy: -0.017 local terms energy: -101.126732 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -12.924 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -33.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -265.160562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.160562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.160562 (E_RNA) where: Base-Base interactions energy: -167.467 where: short stacking energy: -96.968 Base-Backbone interact. energy: -0.393 local terms energy: -97.300721 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -16.732 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -24.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -274.512020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.512020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.512020 (E_RNA) where: Base-Base interactions energy: -168.304 where: short stacking energy: -87.016 Base-Backbone interact. energy: -1.577 local terms energy: -104.631183 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: -25.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -258.664104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.664104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.664104 (E_RNA) where: Base-Base interactions energy: -163.507 where: short stacking energy: -86.632 Base-Backbone interact. energy: -0.098 local terms energy: -95.059024 where: bonds (distance) C4'-P energy: -13.644 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -26.048 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: 1 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -181.287073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.287073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.287073 (E_RNA) where: Base-Base interactions energy: -107.905 where: short stacking energy: -58.302 Base-Backbone interact. energy: 2.260 local terms energy: -75.641875 where: bonds (distance) C4'-P energy: -12.212 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -8.179 tors. eta vs tors. theta energy: -16.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -159.821390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.821390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.821390 (E_RNA) where: Base-Base interactions energy: -83.419 where: short stacking energy: -51.859 Base-Backbone interact. energy: -0.108 local terms energy: -76.294106 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -14.998 flat angles P-C4'-P energy: -7.497 tors. eta vs tors. theta energy: -14.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -118.298895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.298895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.298895 (E_RNA) where: Base-Base interactions energy: -48.569 where: short stacking energy: -44.434 Base-Backbone interact. energy: -1.251 local terms energy: -68.479163 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -15.257 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -2.225 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: 10, replica: 5 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -103.688685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.688685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.688685 (E_RNA) where: Base-Base interactions energy: -34.572 where: short stacking energy: -27.348 Base-Backbone interact. energy: 0.153 local terms energy: -69.269071 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -13.875 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -4.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -346.019153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.019153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.019153 (E_RNA) where: Base-Base interactions energy: -228.617 where: short stacking energy: -104.542 Base-Backbone interact. energy: -0.019 local terms energy: -117.383599 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -31.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -320.407072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.407072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.407072 (E_RNA) where: Base-Base interactions energy: -217.375 where: short stacking energy: -115.904 Base-Backbone interact. energy: -0.426 local terms energy: -102.605788 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -17.571 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -31.323 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: 4 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -323.490159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.490159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.490159 (E_RNA) where: Base-Base interactions energy: -215.273 where: short stacking energy: -109.832 Base-Backbone interact. energy: -0.265 local terms energy: -107.951559 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -32.000 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: 490 Temperature: 1.050000 Total energy: -256.730049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.730049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.730049 (E_RNA) where: Base-Base interactions energy: -165.743 where: short stacking energy: -86.083 Base-Backbone interact. energy: 0.045 local terms energy: -91.032580 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -21.363 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: 6 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -306.179717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.179717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.179717 (E_RNA) where: Base-Base interactions energy: -199.460 where: short stacking energy: -103.192 Base-Backbone interact. energy: -0.053 local terms energy: -106.666726 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -31.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -228.187583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.187583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.187583 (E_RNA) where: Base-Base interactions energy: -135.902 where: short stacking energy: -81.520 Base-Backbone interact. energy: 1.152 local terms energy: -93.438155 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -20.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -134.172278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.172278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.172278 (E_RNA) where: Base-Base interactions energy: -51.213 where: short stacking energy: -47.460 Base-Backbone interact. energy: 0.530 local terms energy: -83.489478 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -15.719 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -17.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -182.074810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.074810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.074810 (E_RNA) where: Base-Base interactions energy: -109.839 where: short stacking energy: -60.191 Base-Backbone interact. energy: 0.197 local terms energy: -72.433758 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -7.859 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: 9, replica: 5 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -109.168977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.168977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.168977 (E_RNA) where: Base-Base interactions energy: -37.954 where: short stacking energy: -37.954 Base-Backbone interact. energy: 0.187 local terms energy: -71.401728 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -17.112 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -0.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -112.889871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.889871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.889871 (E_RNA) where: Base-Base interactions energy: -41.456 where: short stacking energy: -41.456 Base-Backbone interact. energy: 0.419 local terms energy: -71.852114 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -8.388 tors. eta vs tors. theta energy: -2.733 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: 10 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -356.326100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.326100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.326100 (E_RNA) where: Base-Base interactions energy: -236.137 where: short stacking energy: -114.804 Base-Backbone interact. energy: -0.509 local terms energy: -119.679531 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -31.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -326.702431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.702431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.702431 (E_RNA) where: Base-Base interactions energy: -215.668 where: short stacking energy: -92.254 Base-Backbone interact. energy: -0.950 local terms energy: -110.084208 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -30.456 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: 491 Temperature: 1.000000 Total energy: -321.610020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.610020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.610020 (E_RNA) where: Base-Base interactions energy: -214.658 where: short stacking energy: -103.731 Base-Backbone interact. energy: -0.017 local terms energy: -106.934195 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -30.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -301.601023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.601023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.601023 (E_RNA) where: Base-Base interactions energy: -200.930 where: short stacking energy: -95.899 Base-Backbone interact. energy: -0.126 local terms energy: -100.545091 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: -28.085 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: 491 Temperature: 1.100000 Total energy: -262.265532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.265532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.265532 (E_RNA) where: Base-Base interactions energy: -167.394 where: short stacking energy: -80.540 Base-Backbone interact. energy: -0.662 local terms energy: -94.209789 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -14.348 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -27.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -227.088359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.088359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.088359 (E_RNA) where: Base-Base interactions energy: -128.861 where: short stacking energy: -80.166 Base-Backbone interact. energy: -0.075 local terms energy: -98.153019 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -19.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -122.954585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.954585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.954585 (E_RNA) where: Base-Base interactions energy: -51.186 where: short stacking energy: -49.806 Base-Backbone interact. energy: -0.376 local terms energy: -71.392457 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -8.316 tors. eta vs tors. theta energy: -4.974 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: 8, replica: 1 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -187.397320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.397320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.397320 (E_RNA) where: Base-Base interactions energy: -104.956 where: short stacking energy: -66.660 Base-Backbone interact. energy: -0.387 local terms energy: -82.054685 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -10.040 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: 491 Temperature: 1.300000 Total energy: -116.610887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.610887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.610887 (E_RNA) where: Base-Base interactions energy: -47.006 where: short stacking energy: -46.249 Base-Backbone interact. energy: -0.100 local terms energy: -69.504471 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -18.710 flat angles P-C4'-P energy: -10.006 tors. eta vs tors. theta energy: -5.789 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: 8 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -124.167042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.167042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.167042 (E_RNA) where: Base-Base interactions energy: -48.074 where: short stacking energy: -42.517 Base-Backbone interact. energy: -0.199 local terms energy: -75.894481 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -1.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -347.936629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.936629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.936629 (E_RNA) where: Base-Base interactions energy: -228.538 where: short stacking energy: -112.799 Base-Backbone interact. energy: -2.058 local terms energy: -117.341108 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -35.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -344.951645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.951645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.951645 (E_RNA) where: Base-Base interactions energy: -230.380 where: short stacking energy: -99.406 Base-Backbone interact. energy: -1.885 local terms energy: -112.686781 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -32.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -312.132986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.132986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.132986 (E_RNA) where: Base-Base interactions energy: -208.948 where: short stacking energy: -97.455 Base-Backbone interact. energy: -0.302 local terms energy: -102.882602 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -17.093 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -27.590 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: 4, replica: 6 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -294.476969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.476969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.476969 (E_RNA) where: Base-Base interactions energy: -199.198 where: short stacking energy: -94.584 Base-Backbone interact. energy: -0.580 local terms energy: -94.699235 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -13.028 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -26.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -259.101346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.101346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.101346 (E_RNA) where: Base-Base interactions energy: -170.826 where: short stacking energy: -76.253 Base-Backbone interact. energy: -0.279 local terms energy: -87.995701 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -8.390 tors. eta vs tors. theta energy: -18.664 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: 7 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -197.329050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.329050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.329050 (E_RNA) where: Base-Base interactions energy: -111.388 where: short stacking energy: -66.005 Base-Backbone interact. energy: -0.175 local terms energy: -85.766104 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -7.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -210.779865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.779865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.779865 (E_RNA) where: Base-Base interactions energy: -119.831 where: short stacking energy: -67.816 Base-Backbone interact. energy: -0.038 local terms energy: -90.910141 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -21.526 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -17.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -128.849656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.849656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.849656 (E_RNA) where: Base-Base interactions energy: -53.789 where: short stacking energy: -53.198 Base-Backbone interact. energy: -0.042 local terms energy: -75.018887 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -10.254 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: 9, replica: 8 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -109.300908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.300908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.300908 (E_RNA) where: Base-Base interactions energy: -38.674 where: short stacking energy: -38.674 Base-Backbone interact. energy: 0.432 local terms energy: -71.058678 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -17.031 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: 0.302 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: 10, replica: 5 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -129.844319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.844319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.844319 (E_RNA) where: Base-Base interactions energy: -59.489 where: short stacking energy: -59.489 Base-Backbone interact. energy: -0.168 local terms energy: -70.187284 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -15.119 flat angles P-C4'-P energy: -9.500 tors. eta vs tors. theta energy: -7.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -355.153713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.153713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.153713 (E_RNA) where: Base-Base interactions energy: -244.749 where: short stacking energy: -110.020 Base-Backbone interact. energy: -1.186 local terms energy: -109.218640 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -15.339 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -33.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -336.943841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.943841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.943841 (E_RNA) where: Base-Base interactions energy: -230.082 where: short stacking energy: -101.173 Base-Backbone interact. energy: -0.445 local terms energy: -106.417482 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -30.051 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: 3, replica: 3 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -320.131749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.131749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.131749 (E_RNA) where: Base-Base interactions energy: -210.296 where: short stacking energy: -95.052 Base-Backbone interact. energy: -0.476 local terms energy: -109.359563 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -21.942 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -29.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -300.040230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.040230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.040230 (E_RNA) where: Base-Base interactions energy: -193.618 where: short stacking energy: -96.075 Base-Backbone interact. energy: -0.785 local terms energy: -105.636744 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -17.194 flat angles P-C4'-P energy: -16.025 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: 5, replica: 9 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -258.086690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.086690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.086690 (E_RNA) where: Base-Base interactions energy: -164.094 where: short stacking energy: -82.774 Base-Backbone interact. energy: -0.821 local terms energy: -93.172046 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -19.183 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: 6, replica: 7 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -216.874641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.874641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.874641 (E_RNA) where: Base-Base interactions energy: -129.884 where: short stacking energy: -76.666 Base-Backbone interact. energy: -0.153 local terms energy: -86.837083 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -15.353 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -17.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -212.377931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.377931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.377931 (E_RNA) where: Base-Base interactions energy: -123.573 where: short stacking energy: -76.132 Base-Backbone interact. energy: -1.891 local terms energy: -86.913761 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -8.786 tors. eta vs tors. theta energy: -17.125 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: 8 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -109.612065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.612065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.612065 (E_RNA) where: Base-Base interactions energy: -42.631 where: short stacking energy: -33.673 Base-Backbone interact. energy: -0.034 local terms energy: -66.947184 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -10.091 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -3.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -130.302738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.302738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.302738 (E_RNA) where: Base-Base interactions energy: -52.656 where: short stacking energy: -48.328 Base-Backbone interact. energy: -0.287 local terms energy: -77.359741 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -13.827 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -5.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -120.965760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.965760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.965760 (E_RNA) where: Base-Base interactions energy: -49.351 where: short stacking energy: -50.151 Base-Backbone interact. energy: 0.280 local terms energy: -71.894556 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -5.777 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: 1, replica: 10 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -350.297081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.297081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.297081 (E_RNA) where: Base-Base interactions energy: -234.899 where: short stacking energy: -102.813 Base-Backbone interact. energy: -0.809 local terms energy: -114.589109 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -33.122 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: 2, replica: 4 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -342.033839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.033839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.033839 (E_RNA) where: Base-Base interactions energy: -232.349 where: short stacking energy: -105.916 Base-Backbone interact. energy: -2.080 local terms energy: -107.604757 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -20.243 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -32.065 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: 3 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -315.505329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.505329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.505329 (E_RNA) where: Base-Base interactions energy: -201.404 where: short stacking energy: -90.972 Base-Backbone interact. energy: -0.160 local terms energy: -113.940647 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -28.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -291.800506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.800506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.800506 (E_RNA) where: Base-Base interactions energy: -195.914 where: short stacking energy: -83.935 Base-Backbone interact. energy: -1.649 local terms energy: -94.238314 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -10.137 tors. eta vs tors. theta energy: -21.449 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: 9 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -272.193691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.193691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.193691 (E_RNA) where: Base-Base interactions energy: -162.889 where: short stacking energy: -84.905 Base-Backbone interact. energy: -1.261 local terms energy: -108.042936 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -24.346 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: 7 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -197.996961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.996961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.996961 (E_RNA) where: Base-Base interactions energy: -115.888 where: short stacking energy: -66.796 Base-Backbone interact. energy: 1.435 local terms energy: -83.543261 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -18.787 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -7.949 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: 1 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -203.922964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.922964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.922964 (E_RNA) where: Base-Base interactions energy: -117.357 where: short stacking energy: -69.276 Base-Backbone interact. energy: -0.129 local terms energy: -86.437738 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -14.361 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: 8, replica: 8 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -118.350884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.350884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.350884 (E_RNA) where: Base-Base interactions energy: -53.652 where: short stacking energy: -49.741 Base-Backbone interact. energy: -0.401 local terms energy: -64.298250 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -11.930 flat angles P-C4'-P energy: -6.303 tors. eta vs tors. theta energy: -8.918 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: 9, replica: 5 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -106.040628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.040628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.040628 (E_RNA) where: Base-Base interactions energy: -47.086 where: short stacking energy: -39.284 Base-Backbone interact. energy: -0.437 local terms energy: -58.517067 where: bonds (distance) C4'-P energy: -6.556 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: 2.375 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: 10, replica: 2 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -136.330270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.330270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.330270 (E_RNA) where: Base-Base interactions energy: -69.087 where: short stacking energy: -45.882 Base-Backbone interact. energy: 0.224 local terms energy: -67.467263 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -4.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -348.443666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.443666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.443666 (E_RNA) where: Base-Base interactions energy: -237.070 where: short stacking energy: -100.087 Base-Backbone interact. energy: -0.242 local terms energy: -111.132002 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -31.429 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: 2, replica: 3 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -323.214150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.214150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.214150 (E_RNA) where: Base-Base interactions energy: -218.534 where: short stacking energy: -106.507 Base-Backbone interact. energy: -0.038 local terms energy: -104.642099 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -32.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -337.205941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.205941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.205941 (E_RNA) where: Base-Base interactions energy: -229.270 where: short stacking energy: -104.582 Base-Backbone interact. energy: -2.450 local terms energy: -105.485654 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -31.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -298.732645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.732645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.732645 (E_RNA) where: Base-Base interactions energy: -201.113 where: short stacking energy: -89.752 Base-Backbone interact. energy: 1.476 local terms energy: -99.095368 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -25.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -261.035254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.035254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.035254 (E_RNA) where: Base-Base interactions energy: -173.739 where: short stacking energy: -95.418 Base-Backbone interact. energy: -1.657 local terms energy: -85.639240 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -23.311 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: 6, replica: 1 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -195.180547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.180547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.180547 (E_RNA) where: Base-Base interactions energy: -108.703 where: short stacking energy: -63.337 Base-Backbone interact. energy: 0.389 local terms energy: -86.866283 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -14.749 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: 7, replica: 7 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -203.728193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.728193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.728193 (E_RNA) where: Base-Base interactions energy: -123.323 where: short stacking energy: -64.877 Base-Backbone interact. energy: -0.476 local terms energy: -79.928798 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -13.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -124.969909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.969909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.969909 (E_RNA) where: Base-Base interactions energy: -58.270 where: short stacking energy: -53.565 Base-Backbone interact. energy: -0.084 local terms energy: -66.616754 where: bonds (distance) C4'-P energy: -9.978 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -10.809 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: 5 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -103.939170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.939170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.939170 (E_RNA) where: Base-Base interactions energy: -39.643 where: short stacking energy: -38.470 Base-Backbone interact. energy: 0.282 local terms energy: -64.577744 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -13.722 flat angles C4'-P-C4' energy: -13.861 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -4.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -107.178936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.178936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.178936 (E_RNA) where: Base-Base interactions energy: -41.410 where: short stacking energy: -36.596 Base-Backbone interact. energy: -0.016 local terms energy: -65.753432 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -6.705 tors. eta vs tors. theta energy: -2.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -333.870773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.870773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.870773 (E_RNA) where: Base-Base interactions energy: -214.893 where: short stacking energy: -104.919 Base-Backbone interact. energy: -0.002 local terms energy: -118.975653 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -31.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -349.331734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.331734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.331734 (E_RNA) where: Base-Base interactions energy: -236.423 where: short stacking energy: -109.441 Base-Backbone interact. energy: -1.651 local terms energy: -111.258329 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -32.165 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: 4 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -336.299456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.299456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.299456 (E_RNA) where: Base-Base interactions energy: -223.178 where: short stacking energy: -96.962 Base-Backbone interact. energy: -0.230 local terms energy: -112.891921 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -31.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -296.999695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.999695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.999695 (E_RNA) where: Base-Base interactions energy: -199.049 where: short stacking energy: -99.426 Base-Backbone interact. energy: -0.669 local terms energy: -97.281695 where: bonds (distance) C4'-P energy: -13.175 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -29.525 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: 9 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -267.302148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.302148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.302148 (E_RNA) where: Base-Base interactions energy: -169.401 where: short stacking energy: -92.736 Base-Backbone interact. energy: -0.636 local terms energy: -97.265494 where: bonds (distance) C4'-P energy: -15.587 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -24.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -201.085231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.085231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.085231 (E_RNA) where: Base-Base interactions energy: -112.435 where: short stacking energy: -68.715 Base-Backbone interact. energy: -0.423 local terms energy: -88.227349 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -16.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -193.752159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.752159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.752159 (E_RNA) where: Base-Base interactions energy: -112.880 where: short stacking energy: -53.178 Base-Backbone interact. energy: -0.254 local terms energy: -80.618030 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -6.046 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: 8, replica: 8 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -114.647189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.647189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.647189 (E_RNA) where: Base-Base interactions energy: -46.855 where: short stacking energy: -42.992 Base-Backbone interact. energy: -0.605 local terms energy: -67.187222 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -12.602 flat angles C4'-P-C4' energy: -18.634 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -9.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -106.398030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.398030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.398030 (E_RNA) where: Base-Base interactions energy: -34.324 where: short stacking energy: -34.324 Base-Backbone interact. energy: -0.231 local terms energy: -71.842967 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -3.371 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: 5 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -111.106406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.106406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.106406 (E_RNA) where: Base-Base interactions energy: -41.551 where: short stacking energy: -36.515 Base-Backbone interact. energy: -0.231 local terms energy: -69.324178 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -5.925 tors. eta vs tors. theta energy: -1.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -332.752874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.752874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.752874 (E_RNA) where: Base-Base interactions energy: -218.065 where: short stacking energy: -107.745 Base-Backbone interact. energy: -0.028 local terms energy: -114.660534 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -29.107 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: 10 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -336.259702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.259702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.259702 (E_RNA) where: Base-Base interactions energy: -221.840 where: short stacking energy: -98.509 Base-Backbone interact. energy: -0.030 local terms energy: -114.389018 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -28.543 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: 3, replica: 4 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -341.457969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.457969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.457969 (E_RNA) where: Base-Base interactions energy: -234.023 where: short stacking energy: -106.242 Base-Backbone interact. energy: -0.025 local terms energy: -107.409657 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -16.605 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -30.014 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: 6 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -291.655223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.655223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.655223 (E_RNA) where: Base-Base interactions energy: -188.266 where: short stacking energy: -89.333 Base-Backbone interact. energy: -0.180 local terms energy: -103.208841 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -24.914 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: 9 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -279.626587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.626587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.626587 (E_RNA) where: Base-Base interactions energy: -180.280 where: short stacking energy: -96.103 Base-Backbone interact. energy: -1.175 local terms energy: -98.171098 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -22.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -204.348187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.348187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.348187 (E_RNA) where: Base-Base interactions energy: -132.549 where: short stacking energy: -70.798 Base-Backbone interact. energy: -0.222 local terms energy: -71.577441 where: bonds (distance) C4'-P energy: -12.173 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -3.167 tors. eta vs tors. theta energy: -15.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -207.075769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.075769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.075769 (E_RNA) where: Base-Base interactions energy: -117.027 where: short stacking energy: -68.551 Base-Backbone interact. energy: -0.861 local terms energy: -89.187606 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -19.263 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -22.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -124.988307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.988307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.988307 (E_RNA) where: Base-Base interactions energy: -44.492 where: short stacking energy: -42.567 Base-Backbone interact. energy: -0.732 local terms energy: -79.764018 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -10.767 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: 8 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -121.223763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.223763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.223763 (E_RNA) where: Base-Base interactions energy: -57.421 where: short stacking energy: -45.390 Base-Backbone interact. energy: 0.757 local terms energy: -64.559936 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -16.170 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -9.499 tors. eta vs tors. theta energy: -2.770 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: 10, replica: 5 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -103.919060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.919060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.919060 (E_RNA) where: Base-Base interactions energy: -41.433 where: short stacking energy: -40.425 Base-Backbone interact. energy: -0.011 local terms energy: -62.474811 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: 2.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -346.450075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.450075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.450075 (E_RNA) where: Base-Base interactions energy: -230.369 where: short stacking energy: -104.702 Base-Backbone interact. energy: -0.260 local terms energy: -115.821883 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -28.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -315.768187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.768187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.768187 (E_RNA) where: Base-Base interactions energy: -208.684 where: short stacking energy: -98.803 Base-Backbone interact. energy: -0.074 local terms energy: -107.010568 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -29.116 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: 3, replica: 4 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -322.415778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.415778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.415778 (E_RNA) where: Base-Base interactions energy: -215.964 where: short stacking energy: -110.369 Base-Backbone interact. energy: -0.013 local terms energy: -106.438582 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -29.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -277.050353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.050353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.050353 (E_RNA) where: Base-Base interactions energy: -175.353 where: short stacking energy: -86.608 Base-Backbone interact. energy: -0.442 local terms energy: -101.255908 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -25.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -261.392851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.392851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.392851 (E_RNA) where: Base-Base interactions energy: -167.287 where: short stacking energy: -94.946 Base-Backbone interact. energy: -0.100 local terms energy: -94.005474 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -12.912 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: 6, replica: 7 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -199.582953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.582953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.582953 (E_RNA) where: Base-Base interactions energy: -117.409 where: short stacking energy: -59.717 Base-Backbone interact. energy: -0.613 local terms energy: -81.560902 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -6.226 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: 1 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -203.097767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.097767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.097767 (E_RNA) where: Base-Base interactions energy: -115.716 where: short stacking energy: -63.540 Base-Backbone interact. energy: -0.179 local terms energy: -87.203078 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -17.564 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -14.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -127.774568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.774568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.774568 (E_RNA) where: Base-Base interactions energy: -48.768 where: short stacking energy: -48.768 Base-Backbone interact. energy: -0.135 local terms energy: -78.871138 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -7.783 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: 9, replica: 5 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -131.491569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.491569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.491569 (E_RNA) where: Base-Base interactions energy: -62.543 where: short stacking energy: -59.508 Base-Backbone interact. energy: -0.267 local terms energy: -68.680918 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -15.704 flat angles P-C4'-P energy: -4.413 tors. eta vs tors. theta energy: -12.342 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: 10, replica: 8 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -113.008023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.008023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.008023 (E_RNA) where: Base-Base interactions energy: -49.513 where: short stacking energy: -39.143 Base-Backbone interact. energy: 2.965 local terms energy: -66.459756 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -11.344 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -5.946 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: 10 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -349.093929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.093929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.093929 (E_RNA) where: Base-Base interactions energy: -232.516 where: short stacking energy: -102.734 Base-Backbone interact. energy: -0.844 local terms energy: -115.733920 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -31.481 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: 4 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -347.165718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.165718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.165718 (E_RNA) where: Base-Base interactions energy: -233.446 where: short stacking energy: -116.209 Base-Backbone interact. energy: -0.011 local terms energy: -113.708568 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -33.903 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: 499 Temperature: 1.000000 Total energy: -310.781871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.781871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.781871 (E_RNA) where: Base-Base interactions energy: -211.980 where: short stacking energy: -94.915 Base-Backbone interact. energy: -0.573 local terms energy: -98.228614 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -15.760 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -28.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -295.419645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.419645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.419645 (E_RNA) where: Base-Base interactions energy: -191.948 where: short stacking energy: -96.163 Base-Backbone interact. energy: -0.259 local terms energy: -103.212495 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -27.176 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: 9 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -246.691357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.691357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.691357 (E_RNA) where: Base-Base interactions energy: -155.709 where: short stacking energy: -89.902 Base-Backbone interact. energy: -0.094 local terms energy: -90.888075 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -13.445 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -22.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -203.209242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.209242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.209242 (E_RNA) where: Base-Base interactions energy: -115.666 where: short stacking energy: -65.328 Base-Backbone interact. energy: -0.416 local terms energy: -87.128003 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -8.148 tors. eta vs tors. theta energy: -14.735 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: 7, replica: 7 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -216.082969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.082969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.082969 (E_RNA) where: Base-Base interactions energy: -139.370 where: short stacking energy: -69.245 Base-Backbone interact. energy: -0.409 local terms energy: -76.304491 where: bonds (distance) C4'-P energy: -12.523 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -13.969 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: 8, replica: 5 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -142.352124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.352124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.352124 (E_RNA) where: Base-Base interactions energy: -68.139 where: short stacking energy: -66.590 Base-Backbone interact. energy: -0.090 local terms energy: -74.123430 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -17.496 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -12.212 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: 2 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -111.097123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.097123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.097123 (E_RNA) where: Base-Base interactions energy: -48.658 where: short stacking energy: -44.641 Base-Backbone interact. energy: -0.176 local terms energy: -62.262929 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -13.670 flat angles P-C4'-P energy: -8.062 tors. eta vs tors. theta energy: -4.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -107.110448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.110448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.110448 (E_RNA) where: Base-Base interactions energy: -49.101 where: short stacking energy: -37.025 Base-Backbone interact. energy: 2.087 local terms energy: -60.095865 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -7.819 tors. eta vs tors. theta energy: 2.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -350.089573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.089573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.089573 (E_RNA) where: Base-Base interactions energy: -236.849 where: short stacking energy: -112.654 Base-Backbone interact. energy: -0.105 local terms energy: -113.135829 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -31.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -351.215220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.215220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.215220 (E_RNA) where: Base-Base interactions energy: -240.925 where: short stacking energy: -109.461 Base-Backbone interact. energy: -0.313 local terms energy: -109.977003 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -33.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -316.024213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.024213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.024213 (E_RNA) where: Base-Base interactions energy: -208.704 where: short stacking energy: -102.700 Base-Backbone interact. energy: -0.457 local terms energy: -106.863455 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -29.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -293.571751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.571751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.571751 (E_RNA) where: Base-Base interactions energy: -184.625 where: short stacking energy: -87.346 Base-Backbone interact. energy: -0.021 local terms energy: -108.925771 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -27.614 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: 5, replica: 9 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -270.850909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.850909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.850909 (E_RNA) where: Base-Base interactions energy: -168.272 where: short stacking energy: -88.252 Base-Backbone interact. energy: -0.005 local terms energy: -102.573255 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -23.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -215.209538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.209538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.209538 (E_RNA) where: Base-Base interactions energy: -123.754 where: short stacking energy: -83.790 Base-Backbone interact. energy: -1.111 local terms energy: -90.345258 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -20.461 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: 7, replica: 7 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -253.783954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.783954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.783954 (E_RNA) where: Base-Base interactions energy: -172.587 where: short stacking energy: -75.936 Base-Backbone interact. energy: -1.554 local terms energy: -79.643323 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -15.945 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -16.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -112.876209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.876209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.876209 (E_RNA) where: Base-Base interactions energy: -42.123 where: short stacking energy: -42.123 Base-Backbone interact. energy: -0.231 local terms energy: -70.521548 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -12.315 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -1.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -111.352819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.352819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.352819 (E_RNA) where: Base-Base interactions energy: -47.491 where: short stacking energy: -43.519 Base-Backbone interact. energy: -0.162 local terms energy: -63.699744 where: bonds (distance) C4'-P energy: -13.161 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -17.655 flat angles P-C4'-P energy: -6.588 tors. eta vs tors. theta energy: -8.485 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: 10, replica: 8 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -113.696523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.696523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.696523 (E_RNA) where: Base-Base interactions energy: -48.875 where: short stacking energy: -46.691 Base-Backbone interact. energy: -0.464 local terms energy: -64.357060 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -11.100 flat angles C4'-P-C4' energy: -15.271 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -5.157 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: 4 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -335.199178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.199178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.199178 (E_RNA) where: Base-Base interactions energy: -224.857 where: short stacking energy: -112.898 Base-Backbone interact. energy: -0.002 local terms energy: -110.340023 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -31.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -324.527469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.527469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.527469 (E_RNA) where: Base-Base interactions energy: -210.752 where: short stacking energy: -100.987 Base-Backbone interact. energy: -0.550 local terms energy: -113.225709 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -20.540 flat angles P-C4'-P energy: -14.681 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: 3, replica: 10 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -331.427796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.427796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.427796 (E_RNA) where: Base-Base interactions energy: -219.252 where: short stacking energy: -93.702 Base-Backbone interact. energy: -1.312 local terms energy: -110.863982 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -30.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -273.946288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.946288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.946288 (E_RNA) where: Base-Base interactions energy: -168.383 where: short stacking energy: -82.082 Base-Backbone interact. energy: -1.153 local terms energy: -104.410861 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -26.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -261.163031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.163031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.163031 (E_RNA) where: Base-Base interactions energy: -168.923 where: short stacking energy: -75.179 Base-Backbone interact. energy: -0.833 local terms energy: -91.407290 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -17.449 flat angles P-C4'-P energy: -9.266 tors. eta vs tors. theta energy: -20.900 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: 7 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -268.964915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.964915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.964915 (E_RNA) where: Base-Base interactions energy: -178.570 where: short stacking energy: -85.393 Base-Backbone interact. energy: -0.106 local terms energy: -90.288675 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -21.594 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: 1 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -201.917350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.917350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.917350 (E_RNA) where: Base-Base interactions energy: -132.070 where: short stacking energy: -76.644 Base-Backbone interact. energy: -0.142 local terms energy: -69.705410 where: bonds (distance) C4'-P energy: -11.221 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -9.743 tors. eta vs tors. theta energy: -12.952 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: 8, replica: 2 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -121.855889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.855889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.855889 (E_RNA) where: Base-Base interactions energy: -45.420 where: short stacking energy: -44.481 Base-Backbone interact. energy: -0.067 local terms energy: -76.368704 where: bonds (distance) C4'-P energy: -12.568 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -7.462 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: 501 Temperature: 1.300000 Total energy: -115.371653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.371653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.371653 (E_RNA) where: Base-Base interactions energy: -49.951 where: short stacking energy: -39.807 Base-Backbone interact. energy: -1.272 local terms energy: -64.148702 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -14.126 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: 0.157 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: 8 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -117.420578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.420578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.420578 (E_RNA) where: Base-Base interactions energy: -47.646 where: short stacking energy: -41.186 Base-Backbone interact. energy: -1.136 local terms energy: -68.638630 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -17.107 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: 0.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 3 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 15651668 moves confirmed later: 17041205 all moves confirmed: 32692873 percent of confirmed moves: 4.086609 current total energy: -284.816102 recalc. total energy: -284.816102 replica 4 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 18000966 moves confirmed later: 20088439 all moves confirmed: 38089405 percent of confirmed moves: 4.761176 current total energy: -297.664419 recalc. total energy: -297.664419 replica 9 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 23472486 moves confirmed later: 27526275 all moves confirmed: 50998761 percent of confirmed moves: 6.374845 current total energy: -247.223825 recalc. total energy: -247.223825 replica 10 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 20074383 moves confirmed later: 22923656 all moves confirmed: 42998039 percent of confirmed moves: 5.374755 current total energy: -254.323464 recalc. total energy: -254.323464 replica 6 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 16420903 moves confirmed later: 17985645 all moves confirmed: 34406548 percent of confirmed moves: 4.300819 current total energy: -203.999814 recalc. total energy: -203.999814 replica 7 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 27376336 moves confirmed later: 32663350 all moves confirmed: 60039686 percent of confirmed moves: 7.504961 current total energy: -183.827003 recalc. total energy: -183.827003 replica 1 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 34391271 moves confirmed later: 41985706 all moves confirmed: 76376977 percent of confirmed moves: 9.547122 current total energy: -165.618514 recalc. total energy: -165.618514 replica 2 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 31234728 moves confirmed later: 37818784 all moves confirmed: 69053512 percent of confirmed moves: 8.631689 current total energy: -73.243872 recalc. total energy: -73.243872 replica 8 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 29930412 moves confirmed later: 36155571 all moves confirmed: 66085983 percent of confirmed moves: 8.260748 current total energy: -71.534339 recalc. total energy: -71.534339 replica 5 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 31407178 moves confirmed later: 37974852 all moves confirmed: 69382030 percent of confirmed moves: 8.672754 current total energy: -45.487250 recalc. total energy: -45.487250 out arg RESULTS//1/M9-87615b7a_01 Time of doing 8000000 iterations: 3209.154 seconds